GENERAL INFO

Title: 000032323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 1
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: -945.061216934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0629 0.3427 -1.8385 1.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4183 -132.4561 -135.4759 -1.1351 -3.3375 -1.8659

JOB |

Energies

Energy Value Units
SCF Done: -945.061288804 Eh
Zero-point correction 0.431062 Eh
Thermal correction to Energy 0.451207 Eh
Thermal correction to Enthalpy 0.452151 Eh
Thermal correction to Gibbs Free Energy 0.382199 Eh
Sum of electronic and zero-point Energies -944.630227 Eh
Sum of electronic and thermal Energies -944.610082 Eh
Sum of electronic and thermal Enthalpies -944.609138 Eh
Sum of electronic and thermal Free Energies -944.679090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1183 -0.1007 1.8657 1.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4784 -133.0934 -134.9494 1.5297 3.1513 -2.1907

Report data Creative Commons License
This HTML file Creative Commons License