GENERAL INFO

Title: /vacuum/complexes h2znch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 5 Zn 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -267.939585366 Eh
Zero-point correction 0.047628 Eh
Thermal correction to Energy 0.053837 Eh
Thermal correction to Enthalpy 0.054781 Eh
Thermal correction to Gibbs Free Energy 0.018075 Eh
Sum of electronic and zero-point Energies -267.891958 Eh
Sum of electronic and thermal Energies -267.885748 Eh
Sum of electronic and thermal Enthalpies -267.884804 Eh
Sum of electronic and thermal Free Energies -267.921510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0076 -0.0006 0.0007 2.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.9815 -18.3520 -18.8454 -0.0010 0.0010 0.0000

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