GENERAL INFO

Title: /Scaling_factors F2_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308354
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: F2
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 D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -198.739389596 Eh

alpha-alpha T2 = 0.1303415027e-01 E2 = -0.6229153591e-01
alpha-beta T2 = 0.8000616439e-01 E2 = -0.3510401988e+00
beta-beta T2 = 0.1303415027e-01 E2 = -0.6229153591e-01
ANorm 0.1051700749e+01
E2 -0.4756232706e+00
EUMP2 -0.19921501286637e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.5293 -9.5293 -8.7584 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -198.739389596 Eh
Zero-point correction 0.002203 Eh
Thermal correction to Energy 0.004605 Eh
Thermal correction to Enthalpy 0.005549 Eh
Thermal correction to Gibbs Free Energy -0.017435 Eh
Sum of electronic and zero-point Energies -199.212810 Eh
Sum of electronic and thermal Energies -199.210408 Eh
Sum of electronic and thermal Enthalpies -199.209463 Eh
Sum of electronic and thermal Free Energies -199.232448 Eh

alpha-alpha T2 = 0.1303415027e-01 E2 = -0.6229153588e-01
alpha-beta T2 = 0.8000616427e-01 E2 = -0.3510401986e+00
beta-beta T2 = 0.1303415027e-01 E2 = -0.6229153588e-01
ANorm 0.1487329462e+01
E2 -0.4756232704e+00
EUMP2 -0.19921501286614e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.5293 -9.5293 -8.7584 0.0000 0.0000 0.0000

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