GENERAL INFO

Title: 000028233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 2 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: -1154.04721577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1221 0.7216 -3.0433 3.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1751 -151.9328 -169.0049 -4.9539 -14.1749 9.6028

JOB |

Energies

Energy Value Units
SCF Done: -1154.04721503 Eh
Zero-point correction 0.500928 Eh
Thermal correction to Energy 0.529320 Eh
Thermal correction to Enthalpy 0.530264 Eh
Thermal correction to Gibbs Free Energy 0.438770 Eh
Sum of electronic and zero-point Energies -1153.546287 Eh
Sum of electronic and thermal Energies -1153.517895 Eh
Sum of electronic and thermal Enthalpies -1153.516951 Eh
Sum of electronic and thermal Free Energies -1153.608445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1255 0.7143 -3.0439 3.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6143 -151.9416 -169.2542 -5.2122 -13.1797 9.2296

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