GENERAL INFO

Title: 000119264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 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: -1023.45975592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6522 -4.7425 -0.0004 8.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3224 -108.4284 -136.2604 -10.4116 -0.0107 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -1023.45975452 Eh
Zero-point correction 0.204141 Eh
Thermal correction to Energy 0.219011 Eh
Thermal correction to Enthalpy 0.219955 Eh
Thermal correction to Gibbs Free Energy 0.161886 Eh
Sum of electronic and zero-point Energies -1023.255614 Eh
Sum of electronic and thermal Energies -1023.240743 Eh
Sum of electronic and thermal Enthalpies -1023.239799 Eh
Sum of electronic and thermal Free Energies -1023.297868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6556 4.7378 -0.0004 8.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0462 -107.9567 -136.2603 -9.6185 0.0109 -0.0105

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