GENERAL INFO

Title: 000005080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -571.025647350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4982 7.1457 2.4204 7.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5689 -70.2096 -78.6458 -15.7042 -6.9941 -5.0858

JOB |

Energies

Energy Value Units
SCF Done: -571.025639940 Eh
Zero-point correction 0.180830 Eh
Thermal correction to Energy 0.191569 Eh
Thermal correction to Enthalpy 0.192513 Eh
Thermal correction to Gibbs Free Energy 0.144714 Eh
Sum of electronic and zero-point Energies -570.844810 Eh
Sum of electronic and thermal Energies -570.834071 Eh
Sum of electronic and thermal Enthalpies -570.833127 Eh
Sum of electronic and thermal Free Energies -570.880926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8520 6.9925 2.4763 7.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5794 -69.6144 -78.9535 -14.7579 -7.1708 -5.1873

Report data Creative Commons License
This HTML file Creative Commons License