GENERAL INFO

Title: 000015003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1172.70084759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5188 1.4060 1.4927 2.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0924 -147.2894 -162.8195 -0.9638 -4.4843 -1.4886

JOB |

Energies

Energy Value Units
SCF Done: -1172.70082958 Eh
Zero-point correction 0.468934 Eh
Thermal correction to Energy 0.495698 Eh
Thermal correction to Enthalpy 0.496642 Eh
Thermal correction to Gibbs Free Energy 0.407940 Eh
Sum of electronic and zero-point Energies -1172.231895 Eh
Sum of electronic and thermal Energies -1172.205132 Eh
Sum of electronic and thermal Enthalpies -1172.204188 Eh
Sum of electronic and thermal Free Energies -1172.292889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5626 -1.2871 1.5539 2.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5037 -147.2919 -163.1828 -0.2920 3.8035 0.5383

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