GENERAL INFO

Title: 000056154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -647.361189446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1956 2.0716 -0.1123 2.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4743 -76.2602 -85.3217 7.9368 -1.8090 -1.3472

JOB |

Energies

Energy Value Units
SCF Done: -647.361180326 Eh
Zero-point correction 0.207478 Eh
Thermal correction to Energy 0.220317 Eh
Thermal correction to Enthalpy 0.221261 Eh
Thermal correction to Gibbs Free Energy 0.167080 Eh
Sum of electronic and zero-point Energies -647.153702 Eh
Sum of electronic and thermal Energies -647.140864 Eh
Sum of electronic and thermal Enthalpies -647.139919 Eh
Sum of electronic and thermal Free Energies -647.194101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4875 -2.0260 0.0188 2.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3415 -78.4486 -85.5081 5.5194 -0.0009 0.0384

Report data Creative Commons License
This HTML file Creative Commons License