GENERAL INFO

Title: 000045254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 3
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: -1020.50169944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5044 1.8481 -0.9180 2.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6814 -142.4417 -139.6223 5.3724 10.1317 5.9125

JOB |

Energies

Energy Value Units
SCF Done: -1020.50163726 Eh
Zero-point correction 0.446745 Eh
Thermal correction to Energy 0.470915 Eh
Thermal correction to Enthalpy 0.471859 Eh
Thermal correction to Gibbs Free Energy 0.390367 Eh
Sum of electronic and zero-point Energies -1020.054893 Eh
Sum of electronic and thermal Energies -1020.030723 Eh
Sum of electronic and thermal Enthalpies -1020.029778 Eh
Sum of electronic and thermal Free Energies -1020.111270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5953 1.7534 -0.9505 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0769 -143.0793 -139.7745 3.6088 10.3609 5.5986

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