GENERAL INFO

Title: 000005896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.555436042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3879 2.2382 2.0327 3.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4160 -99.0634 -106.7029 10.5993 8.1488 0.5457

JOB |

Energies

Energy Value Units
SCF Done: -783.555430142 Eh
Zero-point correction 0.240212 Eh
Thermal correction to Energy 0.255513 Eh
Thermal correction to Enthalpy 0.256458 Eh
Thermal correction to Gibbs Free Energy 0.197392 Eh
Sum of electronic and zero-point Energies -783.315218 Eh
Sum of electronic and thermal Energies -783.299917 Eh
Sum of electronic and thermal Enthalpies -783.298973 Eh
Sum of electronic and thermal Free Energies -783.358038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3799 2.2019 2.0735 3.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6383 -98.7587 -106.8584 10.1646 7.8941 0.7307

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