GENERAL INFO

Title: 000291028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O
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: -764.930429017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1999 1.2802 -1.5025 4.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4576 -109.6665 -102.0405 -0.1304 -5.2725 0.9035

JOB |

Energies

Energy Value Units
SCF Done: -764.930421272 Eh
Zero-point correction 0.276577 Eh
Thermal correction to Energy 0.292655 Eh
Thermal correction to Enthalpy 0.293599 Eh
Thermal correction to Gibbs Free Energy 0.232767 Eh
Sum of electronic and zero-point Energies -764.653844 Eh
Sum of electronic and thermal Energies -764.637766 Eh
Sum of electronic and thermal Enthalpies -764.636822 Eh
Sum of electronic and thermal Free Energies -764.697654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2360 -1.5006 1.1577 4.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4597 -109.1079 -103.6102 -0.9258 4.0195 1.2894

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