GENERAL INFO

Title: 000158121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97285
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: -928.099151845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2148 -2.1210 -0.5394 2.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0508 -136.5330 -125.0771 0.0976 -4.2045 -0.0317

JOB |

Energies

Energy Value Units
SCF Done: -928.099022257 Eh
Zero-point correction 0.426102 Eh
Thermal correction to Energy 0.450349 Eh
Thermal correction to Enthalpy 0.451293 Eh
Thermal correction to Gibbs Free Energy 0.368868 Eh
Sum of electronic and zero-point Energies -927.672920 Eh
Sum of electronic and thermal Energies -927.648673 Eh
Sum of electronic and thermal Enthalpies -927.647729 Eh
Sum of electronic and thermal Free Energies -927.730154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6366 -0.8231 1.9376 2.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5857 -127.3025 -136.9402 -1.5597 -3.1664 2.0425

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