GENERAL INFO

Title: 000002877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 2
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: -841.234018053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1068 2.3251 1.7376 4.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3753 -91.3870 -111.4162 -7.3650 -2.2052 4.8265

JOB |

Energies

Energy Value Units
SCF Done: -841.234044995 Eh
Zero-point correction 0.303279 Eh
Thermal correction to Energy 0.321194 Eh
Thermal correction to Enthalpy 0.322138 Eh
Thermal correction to Gibbs Free Energy 0.256240 Eh
Sum of electronic and zero-point Energies -840.930766 Eh
Sum of electronic and thermal Energies -840.912851 Eh
Sum of electronic and thermal Enthalpies -840.911907 Eh
Sum of electronic and thermal Free Energies -840.977805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7767 -0.5087 -1.8853 4.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5902 -107.3968 -111.0747 19.7959 3.2602 3.6921

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