GENERAL INFO

Title: 000209638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1131.80879818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1687 2.3543 -2.9924 3.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3792 -152.8067 -158.6792 -8.9051 5.0666 0.2945

JOB |

Energies

Energy Value Units
SCF Done: -1131.80870863 Eh
Zero-point correction 0.475495 Eh
Thermal correction to Energy 0.499125 Eh
Thermal correction to Enthalpy 0.500069 Eh
Thermal correction to Gibbs Free Energy 0.419618 Eh
Sum of electronic and zero-point Energies -1131.333214 Eh
Sum of electronic and thermal Energies -1131.309584 Eh
Sum of electronic and thermal Enthalpies -1131.308640 Eh
Sum of electronic and thermal Free Energies -1131.389090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3433 3.7161 0.7745 3.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8703 -157.1593 -156.1606 10.8544 -1.6964 -2.4400

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