GENERAL INFO

Title: 000158270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97185
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: -969.787382059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8941 0.1436 -1.0696 2.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8693 -134.0282 -141.7656 0.7957 -6.5283 2.3001

JOB |

Energies

Energy Value Units
SCF Done: -969.787484561 Eh
Zero-point correction 0.501308 Eh
Thermal correction to Energy 0.528538 Eh
Thermal correction to Enthalpy 0.529483 Eh
Thermal correction to Gibbs Free Energy 0.439884 Eh
Sum of electronic and zero-point Energies -969.286176 Eh
Sum of electronic and thermal Energies -969.258946 Eh
Sum of electronic and thermal Enthalpies -969.258002 Eh
Sum of electronic and thermal Free Energies -969.347601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9179 -0.0006 -1.0367 2.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7797 -133.9349 -141.5252 -0.4550 -6.6290 1.6792

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