GENERAL INFO

Title: 000107138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -908.239434721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7147 -1.6641 1.1994 2.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8377 -124.9815 -133.0203 3.6064 -4.0299 -3.2800

JOB |

Energies

Energy Value Units
SCF Done: -908.239448683 Eh
Zero-point correction 0.443164 Eh
Thermal correction to Energy 0.465708 Eh
Thermal correction to Enthalpy 0.466652 Eh
Thermal correction to Gibbs Free Energy 0.392300 Eh
Sum of electronic and zero-point Energies -907.796285 Eh
Sum of electronic and thermal Energies -907.773741 Eh
Sum of electronic and thermal Enthalpies -907.772796 Eh
Sum of electronic and thermal Free Energies -907.847149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7661 -1.7100 1.0993 2.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0845 -124.2503 -133.4129 3.6368 -3.7094 -2.9186

Report data Creative Commons License
This HTML file Creative Commons License