GENERAL INFO

Title: /Scaling_factors H2CO_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308352
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CH2O
Calculation type: Geometry optimization Minimum
Method(s): RMP2-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -113.905355647 Eh

alpha-alpha T2 = 0.1338156735e-01 E2 = -0.4500010697e-01
alpha-beta T2 = 0.8115145504e-01 E2 = -0.2728728812e+00
beta-beta T2 = 0.1338156735e-01 E2 = -0.4500010697e-01
ANorm 0.1052575218e+01
E2 -0.3628730951e+00
EUMP2 -0.11426822874200e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.9321 0.0000 2.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.4460 -12.0477 -11.7877 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.905355647 Eh
Zero-point correction 0.026889 Eh
Thermal correction to Energy 0.029755 Eh
Thermal correction to Enthalpy 0.030699 Eh
Thermal correction to Gibbs Free Energy 0.005225 Eh
Sum of electronic and zero-point Energies -114.241340 Eh
Sum of electronic and thermal Energies -114.238473 Eh
Sum of electronic and thermal Enthalpies -114.237529 Eh
Sum of electronic and thermal Free Energies -114.263004 Eh

alpha-alpha T2 = 0.1338156715e-01 E2 = -0.4500010669e-01
alpha-beta T2 = 0.8115145475e-01 E2 = -0.2728728807e+00
beta-beta T2 = 0.1338156715e-01 E2 = -0.4500010669e-01
ANorm 0.1488566148e+01
E2 -0.3628730941e+00
EUMP2 -0.11426822874095e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.9321 -0.0000 2.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.4460 -12.0477 -11.7877 0.0000 0.0000 -0.0000

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