GENERAL INFO

Title: 000037618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25386
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: -819.482582258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7129 0.9117 1.0284 2.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5984 -107.5214 -107.0767 -13.9833 -16.7995 1.9664

JOB |

Energies

Energy Value Units
SCF Done: -819.482564057 Eh
Zero-point correction 0.217194 Eh
Thermal correction to Energy 0.232498 Eh
Thermal correction to Enthalpy 0.233442 Eh
Thermal correction to Gibbs Free Energy 0.171375 Eh
Sum of electronic and zero-point Energies -819.265370 Eh
Sum of electronic and thermal Energies -819.250066 Eh
Sum of electronic and thermal Enthalpies -819.249122 Eh
Sum of electronic and thermal Free Energies -819.311190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7904 -1.2696 -0.1010 2.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1398 -102.7337 -109.2810 -22.6184 -0.1750 -0.1881

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