GENERAL INFO

Title: 000018580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 1
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: -1023.60183192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6404 0.0264 -3.5307 3.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9223 -143.9445 -155.4867 3.5646 7.7901 -3.6940

JOB |

Energies

Energy Value Units
SCF Done: -1023.60184997 Eh
Zero-point correction 0.479363 Eh
Thermal correction to Energy 0.506315 Eh
Thermal correction to Enthalpy 0.507260 Eh
Thermal correction to Gibbs Free Energy 0.418260 Eh
Sum of electronic and zero-point Energies -1023.122487 Eh
Sum of electronic and thermal Energies -1023.095534 Eh
Sum of electronic and thermal Enthalpies -1023.094590 Eh
Sum of electronic and thermal Free Energies -1023.183590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5343 -0.4842 -3.5454 3.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6681 -143.6300 -155.9411 2.1078 -8.7891 2.8905

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