GENERAL INFO

Title: 000188532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -1014.27883891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0340 0.7998 1.1165 4.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5507 -135.4569 -137.4381 -1.7101 -0.6070 2.7384

JOB |

Energies

Energy Value Units
SCF Done: -1014.27876686 Eh
Zero-point correction 0.402977 Eh
Thermal correction to Energy 0.426222 Eh
Thermal correction to Enthalpy 0.427167 Eh
Thermal correction to Gibbs Free Energy 0.351825 Eh
Sum of electronic and zero-point Energies -1013.875790 Eh
Sum of electronic and thermal Energies -1013.852545 Eh
Sum of electronic and thermal Enthalpies -1013.851600 Eh
Sum of electronic and thermal Free Energies -1013.926942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6904 -1.8263 -1.1006 4.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9984 -135.4254 -137.8329 -0.1734 1.1037 2.4002

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