GENERAL INFO

Title: 000005757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -849.631746567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2672 0.0201 -1.3956 1.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0230 -116.1417 -122.5111 -15.5162 -4.9668 -2.0391

JOB |

Energies

Energy Value Units
SCF Done: -849.631743302 Eh
Zero-point correction 0.379550 Eh
Thermal correction to Energy 0.397536 Eh
Thermal correction to Enthalpy 0.398480 Eh
Thermal correction to Gibbs Free Energy 0.335201 Eh
Sum of electronic and zero-point Energies -849.252193 Eh
Sum of electronic and thermal Energies -849.234208 Eh
Sum of electronic and thermal Enthalpies -849.233264 Eh
Sum of electronic and thermal Free Energies -849.296542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2658 -0.0274 -1.3967 1.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3809 -116.0757 -122.4937 -15.4980 4.9237 1.9711

Report data Creative Commons License
This HTML file Creative Commons License