GENERAL INFO

Title: 000013967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.29244128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 8.3842 0.0004 8.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7364 -61.8625 -115.0054 -0.0003 -8.2317 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1012.29243304 Eh
Zero-point correction 0.373495 Eh
Thermal correction to Energy 0.394924 Eh
Thermal correction to Enthalpy 0.395868 Eh
Thermal correction to Gibbs Free Energy 0.320313 Eh
Sum of electronic and zero-point Energies -1011.918938 Eh
Sum of electronic and thermal Energies -1011.897509 Eh
Sum of electronic and thermal Enthalpies -1011.896565 Eh
Sum of electronic and thermal Free Energies -1011.972121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 7.8987 0.0001 7.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3767 -63.5076 -115.3655 0.0027 -8.2179 0.0009

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