GENERAL INFO

Title: 000291291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO2
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: -935.801996117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3900 -0.3145 -0.1993 5.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0757 -103.7678 -126.2401 -4.6158 1.2185 -4.7029

JOB |

Energies

Energy Value Units
SCF Done: -935.801975713 Eh
Zero-point correction 0.265362 Eh
Thermal correction to Energy 0.282759 Eh
Thermal correction to Enthalpy 0.283704 Eh
Thermal correction to Gibbs Free Energy 0.219063 Eh
Sum of electronic and zero-point Energies -935.536613 Eh
Sum of electronic and thermal Energies -935.519216 Eh
Sum of electronic and thermal Enthalpies -935.518272 Eh
Sum of electronic and thermal Free Energies -935.582913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4008 -0.1290 0.0826 5.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2508 -102.4687 -127.0111 2.8607 -0.5395 -2.2728

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