GENERAL INFO

Title: 000079493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51338
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: -798.662959383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2728 -2.5073 0.0406 5.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3229 -106.8411 -99.1531 -0.3904 0.1704 0.1178

JOB |

Energies

Energy Value Units
SCF Done: -798.662938325 Eh
Zero-point correction 0.220620 Eh
Thermal correction to Energy 0.236400 Eh
Thermal correction to Enthalpy 0.237344 Eh
Thermal correction to Gibbs Free Energy 0.175424 Eh
Sum of electronic and zero-point Energies -798.442318 Eh
Sum of electronic and thermal Energies -798.426538 Eh
Sum of electronic and thermal Enthalpies -798.425594 Eh
Sum of electronic and thermal Free Energies -798.487515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2156 -2.6245 0.0331 5.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5059 -107.1812 -99.1580 1.1100 0.0810 0.0423

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