GENERAL INFO

Title: 000264962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO
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: -707.214935718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6659 0.1424 -2.3387 2.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7292 -107.4128 -101.7703 3.2314 1.4692 -5.5571

JOB |

Energies

Energy Value Units
SCF Done: -707.214941153 Eh
Zero-point correction 0.214196 Eh
Thermal correction to Energy 0.228274 Eh
Thermal correction to Enthalpy 0.229218 Eh
Thermal correction to Gibbs Free Energy 0.171184 Eh
Sum of electronic and zero-point Energies -707.000745 Eh
Sum of electronic and thermal Energies -706.986667 Eh
Sum of electronic and thermal Enthalpies -706.985723 Eh
Sum of electronic and thermal Free Energies -707.043757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5293 -0.7437 -2.2585 2.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7477 -109.3914 -97.6520 6.7713 1.3009 -2.0364

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