GENERAL INFO

Title: 000044098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -874.918229734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9362 -1.1257 -1.8870 4.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3643 -93.1317 -112.2682 0.4631 -11.3605 1.1602

JOB |

Energies

Energy Value Units
SCF Done: -874.918177373 Eh
Zero-point correction 0.244278 Eh
Thermal correction to Energy 0.261991 Eh
Thermal correction to Enthalpy 0.262935 Eh
Thermal correction to Gibbs Free Energy 0.197654 Eh
Sum of electronic and zero-point Energies -874.673899 Eh
Sum of electronic and thermal Energies -874.656186 Eh
Sum of electronic and thermal Enthalpies -874.655242 Eh
Sum of electronic and thermal Free Energies -874.720523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9233 -1.4248 1.7023 4.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3540 -93.3088 -112.2600 1.1769 -11.5900 1.5964

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