GENERAL INFO

Title: 000165353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 1
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: -764.914748659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4772 -4.1424 4.1817 6.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3996 -106.7087 -108.0710 -3.4009 11.2102 -1.6928

JOB |

Energies

Energy Value Units
SCF Done: -764.914756302 Eh
Zero-point correction 0.275803 Eh
Thermal correction to Energy 0.292748 Eh
Thermal correction to Enthalpy 0.293692 Eh
Thermal correction to Gibbs Free Energy 0.230825 Eh
Sum of electronic and zero-point Energies -764.638953 Eh
Sum of electronic and thermal Energies -764.622008 Eh
Sum of electronic and thermal Enthalpies -764.621064 Eh
Sum of electronic and thermal Free Energies -764.683931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2351 -5.9302 0.3642 6.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5155 -106.6330 -109.3768 8.6927 2.0251 -0.3276

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