GENERAL INFO

Title: cro3-H2eta1_vacuum
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H2CrO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -313.827545598 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0286 0.0006 4.1568 4.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7475 -37.6708 -23.4633 -0.0002 -0.0027 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -313.827545598 Eh
Zero-point correction 0.021646 Eh
Thermal correction to Energy 0.027106 Eh
Thermal correction to Enthalpy 0.028050 Eh
Thermal correction to Gibbs Free Energy -0.007053 Eh
Sum of electronic and zero-point Energies -313.805899 Eh
Sum of electronic and thermal Energies -313.800439 Eh
Sum of electronic and thermal Enthalpies -313.799495 Eh
Sum of electronic and thermal Free Energies -313.834599 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0286 0.0006 4.1568 4.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7474 -37.6708 -23.4633 -0.0002 -0.0027 0.0015

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