GENERAL INFO

Title: 000077903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53585
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: -852.024858742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2473 -1.5909 -0.0983 1.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1191 -123.3739 -124.8015 -4.8085 -0.4532 0.1651

JOB |

Energies

Energy Value Units
SCF Done: -852.024830943 Eh
Zero-point correction 0.417988 Eh
Thermal correction to Energy 0.441072 Eh
Thermal correction to Enthalpy 0.442016 Eh
Thermal correction to Gibbs Free Energy 0.360480 Eh
Sum of electronic and zero-point Energies -851.606843 Eh
Sum of electronic and thermal Energies -851.583759 Eh
Sum of electronic and thermal Enthalpies -851.582815 Eh
Sum of electronic and thermal Free Energies -851.664351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2443 -1.5943 -0.0085 1.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2870 -123.2792 -124.8170 -5.4107 -0.1310 0.0613

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