GENERAL INFO

Title: 000093892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 1
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: -669.150893067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7085 -1.4182 0.3403 6.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3823 -80.3644 -96.7031 -10.3285 2.4336 0.5640

JOB |

Energies

Energy Value Units
SCF Done: -669.150898831 Eh
Zero-point correction 0.208073 Eh
Thermal correction to Energy 0.221714 Eh
Thermal correction to Enthalpy 0.222658 Eh
Thermal correction to Gibbs Free Energy 0.167013 Eh
Sum of electronic and zero-point Energies -668.942826 Eh
Sum of electronic and thermal Energies -668.929185 Eh
Sum of electronic and thermal Enthalpies -668.928240 Eh
Sum of electronic and thermal Free Energies -668.983886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7327 -1.3040 0.3202 6.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3896 -80.7745 -96.7338 -10.5368 2.4715 0.5746

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