GENERAL INFO

Title: 000220102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO3
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: -981.236164613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3688 1.8766 -0.7271 2.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1228 -134.8586 -132.8834 3.3611 -8.3868 -1.3731

JOB |

Energies

Energy Value Units
SCF Done: -981.236168522 Eh
Zero-point correction 0.417948 Eh
Thermal correction to Energy 0.440952 Eh
Thermal correction to Enthalpy 0.441896 Eh
Thermal correction to Gibbs Free Energy 0.363215 Eh
Sum of electronic and zero-point Energies -980.818220 Eh
Sum of electronic and thermal Energies -980.795216 Eh
Sum of electronic and thermal Enthalpies -980.794272 Eh
Sum of electronic and thermal Free Energies -980.872954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4581 -1.3711 1.3844 2.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3850 -131.8281 -136.1616 9.5974 2.5819 0.7011

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