GENERAL INFO

Title: 000053744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -837.709003749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2415 7.6599 -3.9066 8.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5357 -95.7584 -116.5169 0.0020 0.3842 -12.3289

JOB |

Energies

Energy Value Units
SCF Done: -837.708997687 Eh
Zero-point correction 0.238009 Eh
Thermal correction to Energy 0.252264 Eh
Thermal correction to Enthalpy 0.253208 Eh
Thermal correction to Gibbs Free Energy 0.196640 Eh
Sum of electronic and zero-point Energies -837.470989 Eh
Sum of electronic and thermal Energies -837.456734 Eh
Sum of electronic and thermal Enthalpies -837.455790 Eh
Sum of electronic and thermal Free Energies -837.512358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1329 7.6994 -3.8332 8.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5357 -97.0925 -116.6783 -0.0564 0.1474 -11.8161

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