GENERAL INFO

Title: 000070039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49405
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: -669.185754547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9152 0.9998 0.0699 1.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5429 -86.0439 -98.3762 1.1364 -0.3248 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -669.185754493 Eh
Zero-point correction 0.209297 Eh
Thermal correction to Energy 0.222054 Eh
Thermal correction to Enthalpy 0.222998 Eh
Thermal correction to Gibbs Free Energy 0.168046 Eh
Sum of electronic and zero-point Energies -668.976457 Eh
Sum of electronic and thermal Energies -668.963700 Eh
Sum of electronic and thermal Enthalpies -668.962756 Eh
Sum of electronic and thermal Free Energies -669.017708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9137 -1.0010 0.0714 1.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6696 -86.1139 -98.3751 1.2118 0.3573 -0.0067

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