GENERAL INFO

Title: 000220824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22
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: -622.047039741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3759 0.1153 0.1195 0.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1661 -92.9234 -100.2718 1.5265 -0.8887 1.6717

JOB |

Energies

Energy Value Units
SCF Done: -622.047038755 Eh
Zero-point correction 0.335217 Eh
Thermal correction to Energy 0.350530 Eh
Thermal correction to Enthalpy 0.351474 Eh
Thermal correction to Gibbs Free Energy 0.292482 Eh
Sum of electronic and zero-point Energies -621.711822 Eh
Sum of electronic and thermal Energies -621.696509 Eh
Sum of electronic and thermal Enthalpies -621.695565 Eh
Sum of electronic and thermal Free Energies -621.754557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3756 -0.1191 -0.1165 0.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2298 -92.9023 -100.3214 -1.5445 0.8699 1.5794

Report data Creative Commons License
This HTML file Creative Commons License