GENERAL INFO

Title: 000132888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 3 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: -1132.99559349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3235 -2.9106 1.8584 4.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9388 -156.1315 -165.0368 2.9935 10.4589 5.9013

JOB |

Energies

Energy Value Units
SCF Done: -1132.99557031 Eh
Zero-point correction 0.494810 Eh
Thermal correction to Energy 0.521727 Eh
Thermal correction to Enthalpy 0.522671 Eh
Thermal correction to Gibbs Free Energy 0.436282 Eh
Sum of electronic and zero-point Energies -1132.500760 Eh
Sum of electronic and thermal Energies -1132.473843 Eh
Sum of electronic and thermal Enthalpies -1132.472899 Eh
Sum of electronic and thermal Free Energies -1132.559288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8287 -2.8138 -1.1866 4.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7115 -158.6333 -161.7174 0.9957 12.2698 -5.3244

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