GENERAL INFO

Title: /Scaling_factors H2CO_(opt-freq)_-_M06-2X_3-21G_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308337
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: -113.802595848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.3145 0.0000 2.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.5046 -12.1286 -11.5416 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.802595848 Eh
Zero-point correction 0.027194 Eh
Thermal correction to Energy 0.030057 Eh
Thermal correction to Enthalpy 0.031001 Eh
Thermal correction to Gibbs Free Energy 0.005521 Eh
Sum of electronic and zero-point Energies -113.775402 Eh
Sum of electronic and thermal Energies -113.772539 Eh
Sum of electronic and thermal Enthalpies -113.771595 Eh
Sum of electronic and thermal Free Energies -113.797075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.3145 0.0000 2.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.5046 -12.1286 -11.5416 0.0000 0.0000 0.0000

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