GENERAL INFO

Title: 000288613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184018
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: -764.881285210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4731 1.7427 0.0182 2.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9959 -122.2298 -103.2049 12.7976 8.0448 -10.0763

JOB |

Energies

Energy Value Units
SCF Done: -764.881233026 Eh
Zero-point correction 0.275574 Eh
Thermal correction to Energy 0.291761 Eh
Thermal correction to Enthalpy 0.292705 Eh
Thermal correction to Gibbs Free Energy 0.230657 Eh
Sum of electronic and zero-point Energies -764.605659 Eh
Sum of electronic and thermal Energies -764.589472 Eh
Sum of electronic and thermal Enthalpies -764.588528 Eh
Sum of electronic and thermal Free Energies -764.650576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6906 2.1440 -0.3638 2.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0651 -133.1010 -99.6513 4.6978 2.8999 -7.3426

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