GENERAL INFO

Title: 000006710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 O 2
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: -743.177416406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7307 1.9645 -0.0078 2.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1309 -101.8129 -101.8433 2.5716 -0.0083 -0.0369

JOB |

Energies

Energy Value Units
SCF Done: -743.177395111 Eh
Zero-point correction 0.193822 Eh
Thermal correction to Energy 0.206176 Eh
Thermal correction to Enthalpy 0.207120 Eh
Thermal correction to Gibbs Free Energy 0.155373 Eh
Sum of electronic and zero-point Energies -742.983573 Eh
Sum of electronic and thermal Energies -742.971219 Eh
Sum of electronic and thermal Enthalpies -742.970275 Eh
Sum of electronic and thermal Free Energies -743.022022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7883 -1.9122 -0.0085 2.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1364 -102.0806 -101.8437 1.3427 0.0115 0.0364

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