GENERAL INFO

Title: 000124938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -928.058822015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6809 5.2370 1.1574 7.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9334 -142.0088 -139.9138 18.0282 -16.9116 2.0236

JOB |

Energies

Energy Value Units
SCF Done: -928.058823964 Eh
Zero-point correction 0.424877 Eh
Thermal correction to Energy 0.450287 Eh
Thermal correction to Enthalpy 0.451231 Eh
Thermal correction to Gibbs Free Energy 0.367835 Eh
Sum of electronic and zero-point Energies -927.633947 Eh
Sum of electronic and thermal Energies -927.608537 Eh
Sum of electronic and thermal Enthalpies -927.607593 Eh
Sum of electronic and thermal Free Energies -927.690989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6519 -5.2717 -1.1164 7.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9820 -142.3815 -140.1337 -18.1075 16.6909 2.2693

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