GENERAL INFO

Title: 000101602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 1
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: -856.544137233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6915 0.1880 -1.0809 1.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7805 -130.9685 -126.3200 -1.8311 5.3279 -2.2029

JOB |

Energies

Energy Value Units
SCF Done: -856.544200009 Eh
Zero-point correction 0.496590 Eh
Thermal correction to Energy 0.518737 Eh
Thermal correction to Enthalpy 0.519681 Eh
Thermal correction to Gibbs Free Energy 0.447107 Eh
Sum of electronic and zero-point Energies -856.047610 Eh
Sum of electronic and thermal Energies -856.025463 Eh
Sum of electronic and thermal Enthalpies -856.024519 Eh
Sum of electronic and thermal Free Energies -856.097093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6973 -0.2547 1.0632 1.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7690 -130.7992 -126.5649 2.2397 -5.1417 -2.3565

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