GENERAL INFO

Title: /Scaling_factors H2CO_(opt-freq)_-_PBE_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308472
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CH2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -114.410488371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2631 0.0000 2.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8293 -12.4215 -11.8205 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -114.410488371 Eh
Zero-point correction 0.025625 Eh
Thermal correction to Energy 0.028501 Eh
Thermal correction to Enthalpy 0.029445 Eh
Thermal correction to Gibbs Free Energy 0.003945 Eh
Sum of electronic and zero-point Energies -114.384863 Eh
Sum of electronic and thermal Energies -114.381988 Eh
Sum of electronic and thermal Enthalpies -114.381043 Eh
Sum of electronic and thermal Free Energies -114.406543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2631 -0.0000 2.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8293 -12.4215 -11.8205 0.0000 -0.0000 -0.0000

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