GENERAL INFO

Title: 000128711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 2 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: -1078.90569616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2162 2.4189 -3.0728 5.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4438 -156.2744 -155.7245 -3.3942 6.7359 -3.3117

JOB |

Energies

Energy Value Units
SCF Done: -1078.90563082 Eh
Zero-point correction 0.495247 Eh
Thermal correction to Energy 0.523618 Eh
Thermal correction to Enthalpy 0.524562 Eh
Thermal correction to Gibbs Free Energy 0.434860 Eh
Sum of electronic and zero-point Energies -1078.410384 Eh
Sum of electronic and thermal Energies -1078.382013 Eh
Sum of electronic and thermal Enthalpies -1078.381069 Eh
Sum of electronic and thermal Free Energies -1078.470771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9190 -2.0518 2.1569 5.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4167 -156.6301 -157.4878 1.3411 -2.9440 -2.3748

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