GENERAL INFO

Title: 000275202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NO3
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: -1135.85489364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4593 -6.3846 -0.5456 6.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8994 -165.1323 -158.4714 37.6081 1.1370 0.8115

JOB |

Energies

Energy Value Units
SCF Done: -1135.85489766 Eh
Zero-point correction 0.483749 Eh
Thermal correction to Energy 0.512391 Eh
Thermal correction to Enthalpy 0.513336 Eh
Thermal correction to Gibbs Free Energy 0.419372 Eh
Sum of electronic and zero-point Energies -1135.371149 Eh
Sum of electronic and thermal Energies -1135.342506 Eh
Sum of electronic and thermal Enthalpies -1135.341562 Eh
Sum of electronic and thermal Free Energies -1135.435526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4362 -6.3918 0.5220 6.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9641 -165.5899 -158.4455 -40.5886 1.2668 -1.1013

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