GENERAL INFO

Title: 000139805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -708.468832180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5759 3.0278 0.3828 3.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7141 -111.1089 -93.8282 8.2878 2.7810 -10.4048

JOB |

Energies

Energy Value Units
SCF Done: -708.468828219 Eh
Zero-point correction 0.239340 Eh
Thermal correction to Energy 0.253034 Eh
Thermal correction to Enthalpy 0.253978 Eh
Thermal correction to Gibbs Free Energy 0.197663 Eh
Sum of electronic and zero-point Energies -708.229488 Eh
Sum of electronic and thermal Energies -708.215794 Eh
Sum of electronic and thermal Enthalpies -708.214850 Eh
Sum of electronic and thermal Free Energies -708.271165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2004 -2.3462 -0.4495 3.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7582 -104.4702 -94.7243 -11.7774 -5.7743 -9.8256

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