GENERAL INFO

Title: 000001931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -851.900679359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3253 1.4360 0.9111 1.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0768 -113.8620 -126.1249 -5.5569 0.6507 -1.1506

JOB |

Energies

Energy Value Units
SCF Done: -851.900600835 Eh
Zero-point correction 0.414095 Eh
Thermal correction to Energy 0.438387 Eh
Thermal correction to Enthalpy 0.439331 Eh
Thermal correction to Gibbs Free Energy 0.355948 Eh
Sum of electronic and zero-point Energies -851.486506 Eh
Sum of electronic and thermal Energies -851.462214 Eh
Sum of electronic and thermal Enthalpies -851.461270 Eh
Sum of electronic and thermal Free Energies -851.544653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0438 -1.3832 -1.0408 1.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5685 -116.7264 -126.5605 4.9680 0.7052 -0.1381

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