GENERAL INFO

Title: 000063766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1013.01547582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9573 2.0826 -2.3594 3.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0893 -141.6631 -138.1978 8.8968 -5.4649 3.1070

JOB |

Energies

Energy Value Units
SCF Done: -1013.01540913 Eh
Zero-point correction 0.376594 Eh
Thermal correction to Energy 0.398854 Eh
Thermal correction to Enthalpy 0.399798 Eh
Thermal correction to Gibbs Free Energy 0.323713 Eh
Sum of electronic and zero-point Energies -1012.638815 Eh
Sum of electronic and thermal Energies -1012.616555 Eh
Sum of electronic and thermal Enthalpies -1012.615611 Eh
Sum of electronic and thermal Free Energies -1012.691696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1848 2.9876 -0.2027 3.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8267 -140.6318 -136.7472 12.8864 3.1810 -1.6566

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