GENERAL INFO

Title: 000161045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1042.51604320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1574 -1.5607 -1.5160 3.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8304 -150.4955 -141.0672 9.3268 -12.4353 0.8183

JOB |

Energies

Energy Value Units
SCF Done: -1042.51604602 Eh
Zero-point correction 0.465940 Eh
Thermal correction to Energy 0.489186 Eh
Thermal correction to Enthalpy 0.490130 Eh
Thermal correction to Gibbs Free Energy 0.415136 Eh
Sum of electronic and zero-point Energies -1042.050106 Eh
Sum of electronic and thermal Energies -1042.026860 Eh
Sum of electronic and thermal Enthalpies -1042.025916 Eh
Sum of electronic and thermal Free Energies -1042.100910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1747 1.5216 1.5193 3.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0221 -150.7126 -141.1816 -9.8485 12.7506 1.0248

Report data Creative Commons License
This HTML file Creative Commons License