GENERAL INFO

Title: 000018958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 3
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: -798.704643114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2478 0.0080 2.4567 2.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5433 -109.2781 -103.4843 0.0080 -21.7388 -0.0803

JOB |

Energies

Energy Value Units
SCF Done: -798.704648324 Eh
Zero-point correction 0.223234 Eh
Thermal correction to Energy 0.237929 Eh
Thermal correction to Enthalpy 0.238873 Eh
Thermal correction to Gibbs Free Energy 0.179271 Eh
Sum of electronic and zero-point Energies -798.481414 Eh
Sum of electronic and thermal Energies -798.466719 Eh
Sum of electronic and thermal Enthalpies -798.465775 Eh
Sum of electronic and thermal Free Energies -798.525377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2250 0.0326 -2.4586 2.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0549 -109.2788 -103.9773 0.2576 -20.7815 0.0063

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