GENERAL INFO

Title: 000033804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 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: -838.555538632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9785 -0.3986 -1.7599 9.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2628 -112.6700 -119.8598 2.0653 11.9945 -2.9208

JOB |

Energies

Energy Value Units
SCF Done: -838.555513715 Eh
Zero-point correction 0.239585 Eh
Thermal correction to Energy 0.257088 Eh
Thermal correction to Enthalpy 0.258032 Eh
Thermal correction to Gibbs Free Energy 0.190021 Eh
Sum of electronic and zero-point Energies -838.315929 Eh
Sum of electronic and thermal Energies -838.298426 Eh
Sum of electronic and thermal Enthalpies -838.297482 Eh
Sum of electronic and thermal Free Energies -838.365492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0221 -1.5690 0.0012 9.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6426 -120.1147 -111.5184 10.6060 0.0649 -0.0162

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