GENERAL INFO

Title: 000066843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 3
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: -924.773903869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6128 1.0216 -1.4152 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3489 -121.6176 -124.8168 15.5887 10.0881 3.3803

JOB |

Energies

Energy Value Units
SCF Done: -924.773905463 Eh
Zero-point correction 0.382977 Eh
Thermal correction to Energy 0.402017 Eh
Thermal correction to Enthalpy 0.402962 Eh
Thermal correction to Gibbs Free Energy 0.338022 Eh
Sum of electronic and zero-point Energies -924.390929 Eh
Sum of electronic and thermal Energies -924.371888 Eh
Sum of electronic and thermal Enthalpies -924.370944 Eh
Sum of electronic and thermal Free Energies -924.435884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6084 -1.0354 1.4101 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9772 -121.6349 -124.8342 -15.6017 -10.0789 3.4152

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