GENERAL INFO

Title: /Scaling_factors H2CO_(opt-freq)_-_M06-2X_6-311G_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308307
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CH2O
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -114.439283169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6472 0.0000 2.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.5242 -12.3955 -11.6882 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -114.439283169 Eh
Zero-point correction 0.027298 Eh
Thermal correction to Energy 0.030162 Eh
Thermal correction to Enthalpy 0.031106 Eh
Thermal correction to Gibbs Free Energy 0.005625 Eh
Sum of electronic and zero-point Energies -114.411985 Eh
Sum of electronic and thermal Energies -114.409121 Eh
Sum of electronic and thermal Enthalpies -114.408177 Eh
Sum of electronic and thermal Free Energies -114.433658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6472 0.0000 2.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.5242 -12.3955 -11.6882 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License