GENERAL INFO

Title: 000050879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -1034.10821433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9703 -1.3370 1.0605 3.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1007 -108.9583 -133.5679 9.3178 -5.7364 10.2630

JOB |

Energies

Energy Value Units
SCF Done: -1034.10820454 Eh
Zero-point correction 0.389412 Eh
Thermal correction to Energy 0.411542 Eh
Thermal correction to Enthalpy 0.412487 Eh
Thermal correction to Gibbs Free Energy 0.338357 Eh
Sum of electronic and zero-point Energies -1033.718793 Eh
Sum of electronic and thermal Energies -1033.696662 Eh
Sum of electronic and thermal Enthalpies -1033.695718 Eh
Sum of electronic and thermal Free Energies -1033.769847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0853 0.4003 -1.4330 3.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2828 -105.6923 -137.3504 5.7279 10.2446 4.1851

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