GENERAL INFO

Title: 000121534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 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: -998.216693519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1137 1.0103 -2.0104 5.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8370 -124.1917 -136.7810 14.0461 10.5327 1.4803

JOB |

Energies

Energy Value Units
SCF Done: -998.216502877 Eh
Zero-point correction 0.414613 Eh
Thermal correction to Energy 0.436458 Eh
Thermal correction to Enthalpy 0.437402 Eh
Thermal correction to Gibbs Free Energy 0.361520 Eh
Sum of electronic and zero-point Energies -997.801890 Eh
Sum of electronic and thermal Energies -997.780045 Eh
Sum of electronic and thermal Enthalpies -997.779101 Eh
Sum of electronic and thermal Free Energies -997.854983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1549 0.4809 -2.1012 5.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1365 -125.2239 -136.9642 16.4790 7.7711 -0.7115

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