GENERAL INFO

Title: 000183635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 3
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: -1002.08148942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2143 -0.3406 -3.1161 3.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0629 -121.2182 -146.3182 1.9520 -1.4073 0.9109

JOB |

Energies

Energy Value Units
SCF Done: -1002.08149472 Eh
Zero-point correction 0.409019 Eh
Thermal correction to Energy 0.434426 Eh
Thermal correction to Enthalpy 0.435370 Eh
Thermal correction to Gibbs Free Energy 0.353873 Eh
Sum of electronic and zero-point Energies -1001.672476 Eh
Sum of electronic and thermal Energies -1001.647068 Eh
Sum of electronic and thermal Enthalpies -1001.646124 Eh
Sum of electronic and thermal Free Energies -1001.727622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4340 -0.0866 -3.1120 3.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6950 -124.6038 -146.3490 1.4251 -0.6514 1.4420

Report data Creative Commons License
This HTML file Creative Commons License