GENERAL INFO

Title: 000094199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61971
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: -1042.47325363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4441 1.1217 -0.7304 1.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2309 -145.3904 -148.0897 -21.9916 -7.3266 4.9732

JOB |

Energies

Energy Value Units
SCF Done: -1042.47321597 Eh
Zero-point correction 0.465410 Eh
Thermal correction to Energy 0.488500 Eh
Thermal correction to Enthalpy 0.489444 Eh
Thermal correction to Gibbs Free Energy 0.414837 Eh
Sum of electronic and zero-point Energies -1042.007806 Eh
Sum of electronic and thermal Energies -1041.984716 Eh
Sum of electronic and thermal Enthalpies -1041.983772 Eh
Sum of electronic and thermal Free Energies -1042.058379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4254 1.2279 -0.5501 1.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9105 -145.3661 -146.0962 -20.5537 -10.0379 6.0179

Report data Creative Commons License
This HTML file Creative Commons License