GENERAL INFO

Title: /vacuum/complexes nchzrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 10 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -485.882256347 Eh
Zero-point correction 0.143773 Eh
Thermal correction to Energy 0.159290 Eh
Thermal correction to Enthalpy 0.160235 Eh
Thermal correction to Gibbs Free Energy 0.096296 Eh
Sum of electronic and zero-point Energies -485.738483 Eh
Sum of electronic and thermal Energies -485.722966 Eh
Sum of electronic and thermal Enthalpies -485.722022 Eh
Sum of electronic and thermal Free Energies -485.785960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7300 3.8719 -3.9716 5.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0847 -41.1205 -40.3811 -6.1287 6.2947 -14.0802

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