GENERAL INFO

Title: 000120820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 3
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: -1173.86461050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 -1.3061 -1.6356 2.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3920 -159.0922 -144.5606 1.9922 11.3520 -3.1028

JOB |

Energies

Energy Value Units
SCF Done: -1173.86446829 Eh
Zero-point correction 0.491701 Eh
Thermal correction to Energy 0.518666 Eh
Thermal correction to Enthalpy 0.519610 Eh
Thermal correction to Gibbs Free Energy 0.432955 Eh
Sum of electronic and zero-point Energies -1173.372767 Eh
Sum of electronic and thermal Energies -1173.345802 Eh
Sum of electronic and thermal Enthalpies -1173.344858 Eh
Sum of electronic and thermal Free Energies -1173.431514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0803 -1.8427 0.9900 2.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6027 -159.2024 -146.4351 -6.2759 11.5653 -2.7151

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