GENERAL INFO

Title: 000180146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 3
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: -819.459981539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7339 -3.4086 0.1787 3.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6773 -107.4654 -105.7716 -5.1660 2.4696 -0.7669

JOB |

Energies

Energy Value Units
SCF Done: -819.459994552 Eh
Zero-point correction 0.215898 Eh
Thermal correction to Energy 0.229940 Eh
Thermal correction to Enthalpy 0.230884 Eh
Thermal correction to Gibbs Free Energy 0.175516 Eh
Sum of electronic and zero-point Energies -819.244097 Eh
Sum of electronic and thermal Energies -819.230055 Eh
Sum of electronic and thermal Enthalpies -819.229110 Eh
Sum of electronic and thermal Free Energies -819.284479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7662 3.4060 0.0084 3.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5029 -106.7393 -105.9918 4.9041 -0.0158 -0.0038

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