GENERAL INFO

Title: 000109275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -774.510868824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0591 -1.8072 -0.0167 4.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9797 -108.9031 -115.7398 7.8337 -0.7695 1.1448

JOB |

Energies

Energy Value Units
SCF Done: -774.510875719 Eh
Zero-point correction 0.369741 Eh
Thermal correction to Energy 0.389143 Eh
Thermal correction to Enthalpy 0.390088 Eh
Thermal correction to Gibbs Free Energy 0.324435 Eh
Sum of electronic and zero-point Energies -774.141135 Eh
Sum of electronic and thermal Energies -774.121732 Eh
Sum of electronic and thermal Enthalpies -774.120788 Eh
Sum of electronic and thermal Free Energies -774.186441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0484 -1.8308 0.0350 4.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3771 -109.1496 -115.7209 -8.2134 -0.6722 -1.1820

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