GENERAL INFO

Title: 000107484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85004
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: -849.623070112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8478 2.7810 -1.1187 3.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0064 -117.3640 -117.3509 -8.6109 -12.4900 0.4998

JOB |

Energies

Energy Value Units
SCF Done: -849.623082941 Eh
Zero-point correction 0.378499 Eh
Thermal correction to Energy 0.396565 Eh
Thermal correction to Enthalpy 0.397509 Eh
Thermal correction to Gibbs Free Energy 0.333210 Eh
Sum of electronic and zero-point Energies -849.244584 Eh
Sum of electronic and thermal Energies -849.226518 Eh
Sum of electronic and thermal Enthalpies -849.225574 Eh
Sum of electronic and thermal Free Energies -849.289873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8510 2.7541 -1.1808 3.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7736 -117.3862 -117.5615 -9.0256 -12.7092 0.3693

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