GENERAL INFO

Title: 000074292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 O 1
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: -776.874867923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7941 3.0505 -0.0770 3.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2499 -120.7716 -119.5259 -12.1015 0.3111 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -776.874863648 Eh
Zero-point correction 0.414445 Eh
Thermal correction to Energy 0.436266 Eh
Thermal correction to Enthalpy 0.437211 Eh
Thermal correction to Gibbs Free Energy 0.359904 Eh
Sum of electronic and zero-point Energies -776.460419 Eh
Sum of electronic and thermal Energies -776.438597 Eh
Sum of electronic and thermal Enthalpies -776.437653 Eh
Sum of electronic and thermal Free Energies -776.514960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7880 3.0530 -0.0057 3.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6655 -120.7519 -119.5262 -13.3640 0.0388 -0.0432

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