GENERAL INFO

Title: 000003321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -811.370435035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6507 0.6892 -1.2010 4.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8072 -117.5204 -113.9225 10.3406 -8.8673 -0.1703

JOB |

Energies

Energy Value Units
SCF Done: -811.370374761 Eh
Zero-point correction 0.359933 Eh
Thermal correction to Energy 0.383171 Eh
Thermal correction to Enthalpy 0.384115 Eh
Thermal correction to Gibbs Free Energy 0.302611 Eh
Sum of electronic and zero-point Energies -811.010442 Eh
Sum of electronic and thermal Energies -810.987204 Eh
Sum of electronic and thermal Enthalpies -810.986260 Eh
Sum of electronic and thermal Free Energies -811.067763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6998 0.1997 -1.1926 4.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0104 -115.3812 -113.8729 10.8542 -8.8442 -0.9916

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