GENERAL INFO

Title: 000223829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO
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: -746.467477970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1107 0.3846 0.0049 0.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4060 -85.9658 -111.6554 0.7827 0.6545 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -746.467469836 Eh
Zero-point correction 0.243354 Eh
Thermal correction to Energy 0.258003 Eh
Thermal correction to Enthalpy 0.258947 Eh
Thermal correction to Gibbs Free Energy 0.200876 Eh
Sum of electronic and zero-point Energies -746.224116 Eh
Sum of electronic and thermal Energies -746.209467 Eh
Sum of electronic and thermal Enthalpies -746.208523 Eh
Sum of electronic and thermal Free Energies -746.266594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1215 0.3813 0.0092 0.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3917 -85.8893 -111.6775 0.5672 0.0055 0.0221

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