GENERAL INFO

Title: 000060018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37402
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: -1023.48640645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0662 -4.3997 0.0008 4.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5903 -108.5502 -126.3345 14.1047 -0.0126 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1023.48640075 Eh
Zero-point correction 0.205530 Eh
Thermal correction to Energy 0.220658 Eh
Thermal correction to Enthalpy 0.221602 Eh
Thermal correction to Gibbs Free Energy 0.162243 Eh
Sum of electronic and zero-point Energies -1023.280871 Eh
Sum of electronic and thermal Energies -1023.265743 Eh
Sum of electronic and thermal Enthalpies -1023.264799 Eh
Sum of electronic and thermal Free Energies -1023.324157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9906 4.4344 0.0008 4.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0601 -107.8430 -126.3344 13.1902 0.0129 -0.0001

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