GENERAL INFO

Title: 000285594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO2
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: -744.236477331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1258 3.2551 0.6013 6.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8343 -89.6479 -104.3007 14.8510 2.7075 1.3034

JOB |

Energies

Energy Value Units
SCF Done: -744.236525497 Eh
Zero-point correction 0.212645 Eh
Thermal correction to Energy 0.226673 Eh
Thermal correction to Enthalpy 0.227617 Eh
Thermal correction to Gibbs Free Energy 0.169600 Eh
Sum of electronic and zero-point Energies -744.023880 Eh
Sum of electronic and thermal Energies -744.009852 Eh
Sum of electronic and thermal Enthalpies -744.008908 Eh
Sum of electronic and thermal Free Energies -744.066925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1460 3.2784 -0.0195 6.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2864 -89.1888 -104.3509 -14.5703 0.1260 0.1113

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