GENERAL INFO

Title: 000224153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H36O2
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: -970.955987518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0772 1.1889 -2.2474 2.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8650 -136.0085 -144.9074 5.8707 -4.7807 -0.7801

JOB |

Energies

Energy Value Units
SCF Done: -970.955960742 Eh
Zero-point correction 0.530012 Eh
Thermal correction to Energy 0.553139 Eh
Thermal correction to Enthalpy 0.554083 Eh
Thermal correction to Gibbs Free Energy 0.482007 Eh
Sum of electronic and zero-point Energies -970.425949 Eh
Sum of electronic and thermal Energies -970.402822 Eh
Sum of electronic and thermal Enthalpies -970.401878 Eh
Sum of electronic and thermal Free Energies -970.473954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0613 -1.2599 -2.2090 2.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7843 -136.0964 -144.9660 6.0608 4.6484 0.3690

Report data Creative Commons License
This HTML file Creative Commons License