GENERAL INFO

Title: 000170088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102589
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: -811.598044509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2280 -0.3604 2.0019 2.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5327 -116.7584 -116.4658 -4.8002 2.5452 -0.3335

JOB |

Energies

Energy Value Units
SCF Done: -811.597907290 Eh
Zero-point correction 0.370334 Eh
Thermal correction to Energy 0.389748 Eh
Thermal correction to Enthalpy 0.390692 Eh
Thermal correction to Gibbs Free Energy 0.320385 Eh
Sum of electronic and zero-point Energies -811.227573 Eh
Sum of electronic and thermal Energies -811.208159 Eh
Sum of electronic and thermal Enthalpies -811.207215 Eh
Sum of electronic and thermal Free Energies -811.277522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1693 0.5770 -1.9565 2.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4471 -118.0369 -116.4887 1.2724 -3.0181 0.1520

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