GENERAL INFO

Title: 000095861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 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: -893.484277884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0143 0.8650 -0.0041 1.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6321 -111.6760 -112.4395 10.2627 0.0074 0.0167

JOB |

Energies

Energy Value Units
SCF Done: -893.484280444 Eh
Zero-point correction 0.201091 Eh
Thermal correction to Energy 0.215703 Eh
Thermal correction to Enthalpy 0.216648 Eh
Thermal correction to Gibbs Free Energy 0.160317 Eh
Sum of electronic and zero-point Energies -893.283190 Eh
Sum of electronic and thermal Energies -893.268577 Eh
Sum of electronic and thermal Enthalpies -893.267633 Eh
Sum of electronic and thermal Free Energies -893.323963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0117 0.8680 0.0041 1.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8997 -111.5836 -112.4395 -10.2954 0.0075 -0.0164

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