GENERAL INFO

Title: 000265998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166171
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: -764.846207246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6559 2.3565 1.9233 4.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0594 -107.2487 -105.1483 -4.4683 -2.0863 6.8483

JOB |

Energies

Energy Value Units
SCF Done: -764.846226937 Eh
Zero-point correction 0.275186 Eh
Thermal correction to Energy 0.291665 Eh
Thermal correction to Enthalpy 0.292609 Eh
Thermal correction to Gibbs Free Energy 0.229923 Eh
Sum of electronic and zero-point Energies -764.571041 Eh
Sum of electronic and thermal Energies -764.554562 Eh
Sum of electronic and thermal Enthalpies -764.553618 Eh
Sum of electronic and thermal Free Energies -764.616304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6651 3.0191 -0.2548 4.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1272 -99.2919 -113.0096 -5.2011 1.1212 1.5579

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