GENERAL INFO

Title: 000092862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59745
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: -856.478069708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4309 -1.4958 0.1205 1.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2624 -131.0272 -125.9317 7.8361 -3.9182 0.2657

JOB |

Energies

Energy Value Units
SCF Done: -856.477944790 Eh
Zero-point correction 0.484102 Eh
Thermal correction to Energy 0.509057 Eh
Thermal correction to Enthalpy 0.510001 Eh
Thermal correction to Gibbs Free Energy 0.428272 Eh
Sum of electronic and zero-point Energies -855.993843 Eh
Sum of electronic and thermal Energies -855.968888 Eh
Sum of electronic and thermal Enthalpies -855.967944 Eh
Sum of electronic and thermal Free Energies -856.049672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3482 -1.4958 -0.2816 1.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2317 -130.1362 -125.8682 -7.5030 -4.7037 -0.3935

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