GENERAL INFO

Title: 000094238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -969.681556699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4491 1.3446 -0.4953 1.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4242 -152.8222 -136.5319 0.2104 5.1009 2.8716

JOB |

Energies

Energy Value Units
SCF Done: -969.681529556 Eh
Zero-point correction 0.496350 Eh
Thermal correction to Energy 0.525331 Eh
Thermal correction to Enthalpy 0.526275 Eh
Thermal correction to Gibbs Free Energy 0.430715 Eh
Sum of electronic and zero-point Energies -969.185179 Eh
Sum of electronic and thermal Energies -969.156199 Eh
Sum of electronic and thermal Enthalpies -969.155255 Eh
Sum of electronic and thermal Free Energies -969.250814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4530 1.3150 0.5658 1.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1972 -152.3829 -137.1061 -0.1569 5.1463 -3.4137

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