GENERAL INFO

Title: 000150595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -839.874635161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5672 -0.7700 0.1180 2.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0262 -105.0874 -122.9223 -5.9321 -0.3868 -0.6521

JOB |

Energies

Energy Value Units
SCF Done: -839.874602127 Eh
Zero-point correction 0.267346 Eh
Thermal correction to Energy 0.283219 Eh
Thermal correction to Enthalpy 0.284163 Eh
Thermal correction to Gibbs Free Energy 0.223939 Eh
Sum of electronic and zero-point Energies -839.607257 Eh
Sum of electronic and thermal Energies -839.591383 Eh
Sum of electronic and thermal Enthalpies -839.590439 Eh
Sum of electronic and thermal Free Energies -839.650663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5166 0.9297 0.0229 2.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2638 -104.0271 -122.8698 -7.9890 2.0242 -0.0962

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