GENERAL INFO

Title: 000210096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -951.145857181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5310 2.1287 1.6107 3.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4000 -115.7254 -122.7153 5.4988 -3.1089 -0.6568

JOB |

Energies

Energy Value Units
SCF Done: -951.145855903 Eh
Zero-point correction 0.259550 Eh
Thermal correction to Energy 0.277860 Eh
Thermal correction to Enthalpy 0.278804 Eh
Thermal correction to Gibbs Free Energy 0.211810 Eh
Sum of electronic and zero-point Energies -950.886306 Eh
Sum of electronic and thermal Energies -950.867996 Eh
Sum of electronic and thermal Enthalpies -950.867052 Eh
Sum of electronic and thermal Free Energies -950.934046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8822 2.6187 1.3539 3.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6146 -111.8619 -121.6357 7.5966 -4.3929 -3.0484

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