GENERAL INFO

Title: 000086496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 2
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: -982.151339303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8844 -3.4704 -3.0898 5.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0680 -140.9923 -137.6411 0.1319 -11.2333 -2.3223

JOB |

Energies

Energy Value Units
SCF Done: -982.151318557 Eh
Zero-point correction 0.426331 Eh
Thermal correction to Energy 0.448569 Eh
Thermal correction to Enthalpy 0.449513 Eh
Thermal correction to Gibbs Free Energy 0.376288 Eh
Sum of electronic and zero-point Energies -981.724988 Eh
Sum of electronic and thermal Energies -981.702750 Eh
Sum of electronic and thermal Enthalpies -981.701806 Eh
Sum of electronic and thermal Free Energies -981.775030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8933 3.4995 3.0514 5.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6575 -141.0677 -137.4104 0.2217 11.0910 -2.6546

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