GENERAL INFO

Title: 000192292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 4
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: -818.506214175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8574 -4.1384 -1.0008 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3491 -109.4533 -99.0084 12.0185 -7.3160 0.9343

JOB |

Energies

Energy Value Units
SCF Done: -818.506277089 Eh
Zero-point correction 0.207909 Eh
Thermal correction to Energy 0.224018 Eh
Thermal correction to Enthalpy 0.224962 Eh
Thermal correction to Gibbs Free Energy 0.160723 Eh
Sum of electronic and zero-point Energies -818.298368 Eh
Sum of electronic and thermal Energies -818.282259 Eh
Sum of electronic and thermal Enthalpies -818.281315 Eh
Sum of electronic and thermal Free Energies -818.345555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0179 -4.2840 -0.7143 4.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0798 -113.7328 -99.1713 3.8467 -7.7511 3.1063

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