GENERAL INFO

Title: 000154721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -947.357293561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8164 -4.8138 0.2123 10.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0129 -102.5976 -120.4871 -11.7820 0.6388 -0.9782

JOB |

Energies

Energy Value Units
SCF Done: -947.357308094 Eh
Zero-point correction 0.193348 Eh
Thermal correction to Energy 0.208356 Eh
Thermal correction to Enthalpy 0.209300 Eh
Thermal correction to Gibbs Free Energy 0.150963 Eh
Sum of electronic and zero-point Energies -947.163960 Eh
Sum of electronic and thermal Energies -947.148952 Eh
Sum of electronic and thermal Enthalpies -947.148008 Eh
Sum of electronic and thermal Free Energies -947.206345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7000 5.0225 -0.1747 10.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9657 -102.7613 -120.5211 11.3774 -0.3123 -0.5823

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