GENERAL INFO

Title: 000001775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/648
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: -837.707170526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4249 -3.0294 -1.2152 3.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3571 -115.3431 -112.7391 -1.0346 4.1778 9.1722

JOB |

Energies

Energy Value Units
SCF Done: -837.707181635 Eh
Zero-point correction 0.237005 Eh
Thermal correction to Energy 0.252316 Eh
Thermal correction to Enthalpy 0.253260 Eh
Thermal correction to Gibbs Free Energy 0.192644 Eh
Sum of electronic and zero-point Energies -837.470177 Eh
Sum of electronic and thermal Energies -837.454866 Eh
Sum of electronic and thermal Enthalpies -837.453922 Eh
Sum of electronic and thermal Free Energies -837.514537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3994 -3.0510 -1.1683 3.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0016 -114.7727 -113.4647 -0.3787 3.3366 9.3336

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