GENERAL INFO

Title: 000297285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29NO3
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: -1172.70772183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4169 0.2201 0.9163 2.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1131 -150.5768 -157.7776 2.4377 -1.8699 5.1893

JOB |

Energies

Energy Value Units
SCF Done: -1172.70760565 Eh
Zero-point correction 0.469960 Eh
Thermal correction to Energy 0.496019 Eh
Thermal correction to Enthalpy 0.496963 Eh
Thermal correction to Gibbs Free Energy 0.409349 Eh
Sum of electronic and zero-point Energies -1172.237646 Eh
Sum of electronic and thermal Energies -1172.211587 Eh
Sum of electronic and thermal Enthalpies -1172.210642 Eh
Sum of electronic and thermal Free Energies -1172.298256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4452 -0.3650 -0.7847 2.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1531 -149.5815 -159.0280 -2.3770 2.0097 4.3508

Report data Creative Commons License
This HTML file Creative Commons License