GENERAL INFO

Title: 000104582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -925.464824200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8526 2.4161 2.5310 4.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5225 -134.3423 -131.0504 1.0852 2.0761 -2.9975

JOB |

Energies

Energy Value Units
SCF Done: -925.464814199 Eh
Zero-point correction 0.453142 Eh
Thermal correction to Energy 0.476470 Eh
Thermal correction to Enthalpy 0.477414 Eh
Thermal correction to Gibbs Free Energy 0.400790 Eh
Sum of electronic and zero-point Energies -925.011672 Eh
Sum of electronic and thermal Energies -924.988345 Eh
Sum of electronic and thermal Enthalpies -924.987400 Eh
Sum of electronic and thermal Free Energies -925.064024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9001 -2.3051 -2.5805 4.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3534 -134.1450 -131.3089 -1.4762 -2.5833 -3.0821

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