GENERAL INFO

Title: 000252139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O
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: -839.798298412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2691 2.4029 -2.9621 5.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7833 -111.1771 -125.4053 13.1396 -8.6498 6.1761

JOB |

Energies

Energy Value Units
SCF Done: -839.798262690 Eh
Zero-point correction 0.264782 Eh
Thermal correction to Energy 0.281793 Eh
Thermal correction to Enthalpy 0.282737 Eh
Thermal correction to Gibbs Free Energy 0.216901 Eh
Sum of electronic and zero-point Energies -839.533481 Eh
Sum of electronic and thermal Energies -839.516470 Eh
Sum of electronic and thermal Enthalpies -839.515526 Eh
Sum of electronic and thermal Free Energies -839.581362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4499 -2.7260 2.4308 5.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8562 -115.1430 -123.2074 -12.7970 5.0518 8.9148

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