GENERAL INFO

Title: 000176496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -929.274160138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9223 -0.0169 2.7366 3.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4429 -125.3548 -138.1812 -7.9143 7.0649 -1.8348

JOB |

Energies

Energy Value Units
SCF Done: -929.274140568 Eh
Zero-point correction 0.453140 Eh
Thermal correction to Energy 0.475824 Eh
Thermal correction to Enthalpy 0.476768 Eh
Thermal correction to Gibbs Free Energy 0.403517 Eh
Sum of electronic and zero-point Energies -928.821001 Eh
Sum of electronic and thermal Energies -928.798317 Eh
Sum of electronic and thermal Enthalpies -928.797372 Eh
Sum of electronic and thermal Free Energies -928.870623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9188 -0.0669 2.7388 3.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0550 -125.7481 -138.1412 -8.0771 -7.3866 2.2146

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