GENERAL INFO

Title: 000050583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -949.964559444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6446 -0.3871 -1.0337 2.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9287 -120.1551 -121.5378 7.9490 -8.9590 -0.0860

JOB |

Energies

Energy Value Units
SCF Done: -949.964568027 Eh
Zero-point correction 0.239009 Eh
Thermal correction to Energy 0.255853 Eh
Thermal correction to Enthalpy 0.256797 Eh
Thermal correction to Gibbs Free Energy 0.192134 Eh
Sum of electronic and zero-point Energies -949.725559 Eh
Sum of electronic and thermal Energies -949.708715 Eh
Sum of electronic and thermal Enthalpies -949.707771 Eh
Sum of electronic and thermal Free Energies -949.772434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6533 -0.3608 1.0207 2.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2143 -120.1117 -121.6990 -8.1834 -8.4340 0.0018

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