GENERAL INFO

Title: 000066426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -849.631596875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6957 -0.7209 -1.4805 3.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4415 -113.4088 -121.8690 -3.6975 -5.5402 -4.2403

JOB |

Energies

Energy Value Units
SCF Done: -849.631592392 Eh
Zero-point correction 0.379323 Eh
Thermal correction to Energy 0.397345 Eh
Thermal correction to Enthalpy 0.398289 Eh
Thermal correction to Gibbs Free Energy 0.334856 Eh
Sum of electronic and zero-point Energies -849.252269 Eh
Sum of electronic and thermal Energies -849.234247 Eh
Sum of electronic and thermal Enthalpies -849.233303 Eh
Sum of electronic and thermal Free Energies -849.296736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6938 0.6832 -1.5017 3.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1473 -113.3155 -121.9151 -3.7028 5.3602 4.1093

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