GENERAL INFO

Title: 000112290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 36 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: -1009.02656175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1083 1.5290 2.1274 5.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7411 -152.6522 -146.1169 -8.5635 -13.9124 -4.0286

JOB |

Energies

Energy Value Units
SCF Done: -1009.02645139 Eh
Zero-point correction 0.527764 Eh
Thermal correction to Energy 0.555932 Eh
Thermal correction to Enthalpy 0.556876 Eh
Thermal correction to Gibbs Free Energy 0.463310 Eh
Sum of electronic and zero-point Energies -1008.498688 Eh
Sum of electronic and thermal Energies -1008.470519 Eh
Sum of electronic and thermal Enthalpies -1008.469575 Eh
Sum of electronic and thermal Free Energies -1008.563142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1302 -1.2245 -2.2672 5.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7359 -151.3015 -146.8976 5.9476 15.3615 -3.9937

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