GENERAL INFO

Title: 000113722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1077.70881345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5886 2.0650 -2.7382 3.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4799 -149.4563 -160.3373 0.0723 1.1587 0.6562

JOB |

Energies

Energy Value Units
SCF Done: -1077.70873422 Eh
Zero-point correction 0.477807 Eh
Thermal correction to Energy 0.504017 Eh
Thermal correction to Enthalpy 0.504961 Eh
Thermal correction to Gibbs Free Energy 0.418147 Eh
Sum of electronic and zero-point Energies -1077.230927 Eh
Sum of electronic and thermal Energies -1077.204717 Eh
Sum of electronic and thermal Enthalpies -1077.203773 Eh
Sum of electronic and thermal Free Energies -1077.290588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7213 -0.7096 3.3279 3.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3219 -150.7754 -158.5751 0.3719 -0.4265 -3.6827

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