GENERAL INFO

Title: 000022372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 1 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.017357913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9857 -0.6692 -0.1187 9.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8092 -116.3194 -112.0441 -0.9853 -0.3121 -0.4020

JOB |

Energies

Energy Value Units
SCF Done: -783.017367454 Eh
Zero-point correction 0.227400 Eh
Thermal correction to Energy 0.242036 Eh
Thermal correction to Enthalpy 0.242980 Eh
Thermal correction to Gibbs Free Energy 0.185687 Eh
Sum of electronic and zero-point Energies -782.789968 Eh
Sum of electronic and thermal Energies -782.775332 Eh
Sum of electronic and thermal Enthalpies -782.774387 Eh
Sum of electronic and thermal Free Energies -782.831681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2903 -0.9927 -0.0107 8.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3099 -116.4646 -112.0062 1.8367 0.0423 0.0150

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