GENERAL INFO

Title: 000218943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O2
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: -609.345531413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6146 -4.3675 -0.0005 4.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3175 -77.4750 -78.5443 -0.4888 0.0009 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -609.345531024 Eh
Zero-point correction 0.199665 Eh
Thermal correction to Energy 0.212003 Eh
Thermal correction to Enthalpy 0.212947 Eh
Thermal correction to Gibbs Free Energy 0.160070 Eh
Sum of electronic and zero-point Energies -609.145866 Eh
Sum of electronic and thermal Energies -609.133528 Eh
Sum of electronic and thermal Enthalpies -609.132584 Eh
Sum of electronic and thermal Free Energies -609.185461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5926 4.3705 0.0005 4.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1223 -77.7976 -78.5443 -0.2993 -0.0010 -0.0047

Report data Creative Commons License
This HTML file Creative Commons License