GENERAL INFO

Title: 000058412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 2
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: -1096.37591306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1790 -1.3419 3.0180 3.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0102 -158.3443 -151.6200 2.1814 -6.4705 0.6911

JOB |

Energies

Energy Value Units
SCF Done: -1096.37596528 Eh
Zero-point correction 0.441597 Eh
Thermal correction to Energy 0.467331 Eh
Thermal correction to Enthalpy 0.468275 Eh
Thermal correction to Gibbs Free Energy 0.383352 Eh
Sum of electronic and zero-point Energies -1095.934369 Eh
Sum of electronic and thermal Energies -1095.908634 Eh
Sum of electronic and thermal Enthalpies -1095.907690 Eh
Sum of electronic and thermal Free Energies -1095.992613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1583 -3.0235 1.3484 3.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2929 -155.8110 -154.2811 5.3335 -2.2826 -3.0143

Report data Creative Commons License
This HTML file Creative Commons License