GENERAL INFO

Title: 000223060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132141
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: -935.834795417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7314 -0.0798 1.2562 3.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9074 -117.8355 -123.9047 -0.3891 -1.7033 7.8508

JOB |

Energies

Energy Value Units
SCF Done: -935.834812096 Eh
Zero-point correction 0.266051 Eh
Thermal correction to Energy 0.282839 Eh
Thermal correction to Enthalpy 0.283783 Eh
Thermal correction to Gibbs Free Energy 0.220709 Eh
Sum of electronic and zero-point Energies -935.568761 Eh
Sum of electronic and thermal Energies -935.551974 Eh
Sum of electronic and thermal Enthalpies -935.551029 Eh
Sum of electronic and thermal Free Energies -935.614103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6349 -0.8279 -1.1899 3.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7603 -112.8153 -128.2641 2.1103 0.6560 4.1783

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