GENERAL INFO

Title: 000197619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 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: -870.203870384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8081 -2.3789 -0.1916 2.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7331 -130.1540 -124.6007 14.3846 -11.4018 -0.3858

JOB |

Energies

Energy Value Units
SCF Done: -870.203831095 Eh
Zero-point correction 0.442461 Eh
Thermal correction to Energy 0.462263 Eh
Thermal correction to Enthalpy 0.463207 Eh
Thermal correction to Gibbs Free Energy 0.395756 Eh
Sum of electronic and zero-point Energies -869.761370 Eh
Sum of electronic and thermal Energies -869.741569 Eh
Sum of electronic and thermal Enthalpies -869.740624 Eh
Sum of electronic and thermal Free Energies -869.808075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7674 2.4082 0.2048 2.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7278 -130.6406 -124.6175 -15.6837 11.3000 -0.2392

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