GENERAL INFO

Title: 000080122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -991.081222703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4755 -2.9551 -0.8448 3.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4819 -134.4186 -134.6012 16.3999 3.0434 4.1142

JOB |

Energies

Energy Value Units
SCF Done: -991.081234246 Eh
Zero-point correction 0.280332 Eh
Thermal correction to Energy 0.298119 Eh
Thermal correction to Enthalpy 0.299063 Eh
Thermal correction to Gibbs Free Energy 0.232847 Eh
Sum of electronic and zero-point Energies -990.800902 Eh
Sum of electronic and thermal Energies -990.783115 Eh
Sum of electronic and thermal Enthalpies -990.782171 Eh
Sum of electronic and thermal Free Energies -990.848388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4952 -3.0388 0.3337 3.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9860 -131.2183 -137.5099 16.6847 -2.9813 3.2987

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