GENERAL INFO

Title: 000023032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1103.41450920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8627 0.0043 -0.0053 5.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3664 -124.1832 -140.0854 0.0227 -0.0084 -0.0883

JOB |

Energies

Energy Value Units
SCF Done: -1103.41450921 Eh
Zero-point correction 0.283002 Eh
Thermal correction to Energy 0.302031 Eh
Thermal correction to Enthalpy 0.302975 Eh
Thermal correction to Gibbs Free Energy 0.235174 Eh
Sum of electronic and zero-point Energies -1103.131507 Eh
Sum of electronic and thermal Energies -1103.112478 Eh
Sum of electronic and thermal Enthalpies -1103.111534 Eh
Sum of electronic and thermal Free Energies -1103.179335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 5.8627 0.0052 5.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1832 -144.1282 -140.0853 -0.0199 -0.0969 -0.0075

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