GENERAL INFO

Title: 000287836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO
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: -669.129350313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3198 4.6758 0.5301 4.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7093 -107.0444 -84.8381 -9.4523 -1.4162 4.4037

JOB |

Energies

Energy Value Units
SCF Done: -669.129338629 Eh
Zero-point correction 0.207692 Eh
Thermal correction to Energy 0.221102 Eh
Thermal correction to Enthalpy 0.222047 Eh
Thermal correction to Gibbs Free Energy 0.165474 Eh
Sum of electronic and zero-point Energies -668.921647 Eh
Sum of electronic and thermal Energies -668.908236 Eh
Sum of electronic and thermal Enthalpies -668.907292 Eh
Sum of electronic and thermal Free Energies -668.963864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6340 -4.5939 -0.8593 4.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0730 -105.6484 -84.5848 10.9558 1.8943 2.4460

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