GENERAL INFO

Title: 000147231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78188
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: -1023.51706526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0000 0.0011 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9475 -107.6066 -126.2085 0.0008 -0.0147 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1023.51706526 Eh
Zero-point correction 0.206748 Eh
Thermal correction to Energy 0.222411 Eh
Thermal correction to Enthalpy 0.223355 Eh
Thermal correction to Gibbs Free Energy 0.163028 Eh
Sum of electronic and zero-point Energies -1023.310318 Eh
Sum of electronic and thermal Energies -1023.294655 Eh
Sum of electronic and thermal Enthalpies -1023.293711 Eh
Sum of electronic and thermal Free Energies -1023.354037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0000 0.0011 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9474 -107.6065 -126.2085 0.0000 -0.0147 -0.0010

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