GENERAL INFO

Title: 000148949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -915.946624857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6021 1.1149 2.5966 4.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1878 -113.5842 -127.6511 1.0641 -12.8130 3.9898

JOB |

Energies

Energy Value Units
SCF Done: -915.946648265 Eh
Zero-point correction 0.277814 Eh
Thermal correction to Energy 0.294748 Eh
Thermal correction to Enthalpy 0.295692 Eh
Thermal correction to Gibbs Free Energy 0.232744 Eh
Sum of electronic and zero-point Energies -915.668834 Eh
Sum of electronic and thermal Energies -915.651901 Eh
Sum of electronic and thermal Enthalpies -915.650957 Eh
Sum of electronic and thermal Free Energies -915.713904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0501 -2.5919 -2.2231 4.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1171 -112.3773 -129.6268 -0.3682 11.0558 5.0285

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