GENERAL INFO

Title: 000160716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 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: -873.810048701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8734 4.5745 -0.8259 7.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1189 -105.4885 -104.7281 -2.6218 1.3848 0.3307

JOB |

Energies

Energy Value Units
SCF Done: -873.810043127 Eh
Zero-point correction 0.225748 Eh
Thermal correction to Energy 0.242461 Eh
Thermal correction to Enthalpy 0.243405 Eh
Thermal correction to Gibbs Free Energy 0.180127 Eh
Sum of electronic and zero-point Energies -873.584295 Eh
Sum of electronic and thermal Energies -873.567583 Eh
Sum of electronic and thermal Enthalpies -873.566638 Eh
Sum of electronic and thermal Free Energies -873.629916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6706 4.8668 -0.5159 7.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0312 -105.3427 -104.7024 -3.1274 1.0819 0.3585

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