GENERAL INFO

Title: 000057629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35833
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: -798.673009802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1426 2.5421 -1.3524 2.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8002 -99.5144 -88.9570 -3.6079 -15.1224 -1.1934

JOB |

Energies

Energy Value Units
SCF Done: -798.673039277 Eh
Zero-point correction 0.223813 Eh
Thermal correction to Energy 0.239032 Eh
Thermal correction to Enthalpy 0.239976 Eh
Thermal correction to Gibbs Free Energy 0.179749 Eh
Sum of electronic and zero-point Energies -798.449226 Eh
Sum of electronic and thermal Energies -798.434008 Eh
Sum of electronic and thermal Enthalpies -798.433063 Eh
Sum of electronic and thermal Free Energies -798.493290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2957 2.1450 1.9041 2.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6693 -92.1657 -100.3875 10.6038 -7.4269 -1.8852

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