GENERAL INFO

Title: 000141221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73530
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: -669.141972741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 4.0006 -0.8455 4.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5152 -108.2970 -86.1515 -2.4962 3.3885 7.5410

JOB |

Energies

Energy Value Units
SCF Done: -669.142004664 Eh
Zero-point correction 0.207574 Eh
Thermal correction to Energy 0.221137 Eh
Thermal correction to Enthalpy 0.222081 Eh
Thermal correction to Gibbs Free Energy 0.164570 Eh
Sum of electronic and zero-point Energies -668.934431 Eh
Sum of electronic and thermal Energies -668.920868 Eh
Sum of electronic and thermal Enthalpies -668.919924 Eh
Sum of electronic and thermal Free Energies -668.977435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1364 -3.5931 -1.9467 4.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4913 -102.1067 -92.1770 -2.5227 -4.0705 -12.0808

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