GENERAL INFO

Title: 000054579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1135.81137624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7019 2.3568 1.2557 4.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4575 -167.7638 -157.2444 -8.6454 9.6462 -2.8048

JOB |

Energies

Energy Value Units
SCF Done: -1135.81132252 Eh
Zero-point correction 0.486280 Eh
Thermal correction to Energy 0.511531 Eh
Thermal correction to Enthalpy 0.512475 Eh
Thermal correction to Gibbs Free Energy 0.434603 Eh
Sum of electronic and zero-point Energies -1135.325043 Eh
Sum of electronic and thermal Energies -1135.299792 Eh
Sum of electronic and thermal Enthalpies -1135.298847 Eh
Sum of electronic and thermal Free Energies -1135.376719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6475 -2.4448 1.2461 4.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8431 -168.3374 -157.3096 -9.0663 -9.5812 2.5987

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