GENERAL INFO

Title: 000152964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -926.899999592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5562 1.2623 -3.1109 7.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5664 -121.6589 -137.0064 -4.3901 -5.2970 1.8175

JOB |

Energies

Energy Value Units
SCF Done: -926.900001668 Eh
Zero-point correction 0.410638 Eh
Thermal correction to Energy 0.430867 Eh
Thermal correction to Enthalpy 0.431811 Eh
Thermal correction to Gibbs Free Energy 0.364442 Eh
Sum of electronic and zero-point Energies -926.489363 Eh
Sum of electronic and thermal Energies -926.469135 Eh
Sum of electronic and thermal Enthalpies -926.468191 Eh
Sum of electronic and thermal Free Energies -926.535560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5522 -1.2682 3.1169 7.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6008 -121.7747 -137.1414 3.9381 5.9840 2.0030

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