GENERAL INFO

Title: 000264322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163129
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: -669.218948943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8689 -5.9541 0.0013 6.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5076 -91.6790 -98.3180 -7.5615 0.0003 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -669.218936473 Eh
Zero-point correction 0.211169 Eh
Thermal correction to Energy 0.223542 Eh
Thermal correction to Enthalpy 0.224487 Eh
Thermal correction to Gibbs Free Energy 0.172734 Eh
Sum of electronic and zero-point Energies -669.007768 Eh
Sum of electronic and thermal Energies -668.995394 Eh
Sum of electronic and thermal Enthalpies -668.994450 Eh
Sum of electronic and thermal Free Energies -669.046203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9403 -5.9192 -0.0001 6.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8303 -91.7838 -98.3179 6.7591 0.0001 0.0001

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