GENERAL INFO

Title: /vacuum/complexes cchzrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 10 O 3 Zr 1
Calculation type: Single point Structure
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: -469.409932771 Eh
Zero-point correction 0.142000 Eh
Thermal correction to Energy 0.157807 Eh
Thermal correction to Enthalpy 0.158751 Eh
Thermal correction to Gibbs Free Energy 0.092871 Eh
Sum of electronic and zero-point Energies -469.267933 Eh
Sum of electronic and thermal Energies -469.252126 Eh
Sum of electronic and thermal Enthalpies -469.251182 Eh
Sum of electronic and thermal Free Energies -469.317062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0194 -0.0056 -2.5029 2.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2976 -66.3177 -67.8854 0.0031 0.0004 0.0042

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