GENERAL INFO

Title: 000027120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -609.581610995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7611 0.0998 0.0013 14.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8722 -62.4070 -70.4114 -0.0886 -0.0053 0.0397

JOB |

Energies

Energy Value Units
SCF Done: -609.581610170 Eh
Zero-point correction 0.212995 Eh
Thermal correction to Energy 0.225593 Eh
Thermal correction to Enthalpy 0.226537 Eh
Thermal correction to Gibbs Free Energy 0.174037 Eh
Sum of electronic and zero-point Energies -609.368615 Eh
Sum of electronic and thermal Energies -609.356017 Eh
Sum of electronic and thermal Enthalpies -609.355073 Eh
Sum of electronic and thermal Free Energies -609.407574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1921 0.0468 -0.0008 14.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3036 -62.4071 -70.4117 -0.0500 -0.0041 0.0007

Report data Creative Commons License
This HTML file Creative Commons License