GENERAL INFO

Title: 000276456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO
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: -669.151130500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7693 -1.0873 0.1152 5.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8120 -82.1423 -95.1128 5.6470 -1.1248 0.8460

JOB |

Energies

Energy Value Units
SCF Done: -669.151113956 Eh
Zero-point correction 0.210113 Eh
Thermal correction to Energy 0.222159 Eh
Thermal correction to Enthalpy 0.223103 Eh
Thermal correction to Gibbs Free Energy 0.171726 Eh
Sum of electronic and zero-point Energies -668.941001 Eh
Sum of electronic and thermal Energies -668.928955 Eh
Sum of electronic and thermal Enthalpies -668.928011 Eh
Sum of electronic and thermal Free Energies -668.979388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7667 1.1042 -0.0794 5.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6518 -82.1573 -95.1792 -5.2923 1.4663 0.5459

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