GENERAL INFO

Title: 000262449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O
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: -838.569341289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6564 -0.9756 -3.5287 4.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9895 -113.6792 -126.9613 13.6675 1.1618 -6.5496

JOB |

Energies

Energy Value Units
SCF Done: -838.569355085 Eh
Zero-point correction 0.240154 Eh
Thermal correction to Energy 0.256737 Eh
Thermal correction to Enthalpy 0.257682 Eh
Thermal correction to Gibbs Free Energy 0.196141 Eh
Sum of electronic and zero-point Energies -838.329201 Eh
Sum of electronic and thermal Energies -838.312618 Eh
Sum of electronic and thermal Enthalpies -838.311673 Eh
Sum of electronic and thermal Free Energies -838.373214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6032 -0.7833 -3.6151 4.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9936 -113.7246 -128.1818 13.1993 2.0346 -5.5704

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