GENERAL INFO

Title: 000286002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO2
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: -897.737420523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9962 -0.7945 0.7294 4.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9008 -119.4247 -108.5275 4.0357 -0.5834 -4.1741

JOB |

Energies

Energy Value Units
SCF Done: -897.737382831 Eh
Zero-point correction 0.259022 Eh
Thermal correction to Energy 0.275789 Eh
Thermal correction to Enthalpy 0.276733 Eh
Thermal correction to Gibbs Free Energy 0.212739 Eh
Sum of electronic and zero-point Energies -897.478361 Eh
Sum of electronic and thermal Energies -897.461594 Eh
Sum of electronic and thermal Enthalpies -897.460650 Eh
Sum of electronic and thermal Free Energies -897.524644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9073 1.3028 0.4083 4.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3574 -107.5945 -120.7227 -3.9914 -3.3995 -1.3566

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