GENERAL INFO

Title: /vacuum/complexes ph3cro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cr 1 O 3 P 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -655.858703546 Eh
Zero-point correction 0.038224 Eh
Thermal correction to Energy 0.045284 Eh
Thermal correction to Enthalpy 0.046229 Eh
Thermal correction to Gibbs Free Energy 0.006364 Eh
Sum of electronic and zero-point Energies -655.820480 Eh
Sum of electronic and thermal Energies -655.813419 Eh
Sum of electronic and thermal Enthalpies -655.812475 Eh
Sum of electronic and thermal Free Energies -655.852340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1671 0.0001 -0.0024 7.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0177 -50.4224 -50.4213 0.0002 -0.0072 0.0000

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