GENERAL INFO

Title: 000017976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19249
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: -1172.69966890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4218 0.5391 -0.2229 1.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1263 -160.3136 -151.0146 -1.0087 -2.1567 -1.6775

JOB |

Energies

Energy Value Units
SCF Done: -1172.69960378 Eh
Zero-point correction 0.469046 Eh
Thermal correction to Energy 0.495758 Eh
Thermal correction to Enthalpy 0.496702 Eh
Thermal correction to Gibbs Free Energy 0.408612 Eh
Sum of electronic and zero-point Energies -1172.230558 Eh
Sum of electronic and thermal Energies -1172.203846 Eh
Sum of electronic and thermal Enthalpies -1172.202901 Eh
Sum of electronic and thermal Free Energies -1172.290992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4072 -0.6173 -0.0284 1.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0061 -159.2528 -151.8377 -0.9931 2.8141 3.3780

Report data Creative Commons License
This HTML file Creative Commons License