GENERAL INFO

Title: 000176991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 4
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: -1120.04640142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1410 -0.3657 0.9474 3.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4408 -151.7783 -151.8423 0.8377 13.8826 -7.7200

JOB |

Energies

Energy Value Units
SCF Done: -1120.04641239 Eh
Zero-point correction 0.516031 Eh
Thermal correction to Energy 0.541009 Eh
Thermal correction to Enthalpy 0.541954 Eh
Thermal correction to Gibbs Free Energy 0.465161 Eh
Sum of electronic and zero-point Energies -1119.530381 Eh
Sum of electronic and thermal Energies -1119.505403 Eh
Sum of electronic and thermal Enthalpies -1119.504459 Eh
Sum of electronic and thermal Free Energies -1119.581252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1543 0.3343 0.9127 3.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7688 -151.6224 -152.2610 0.0799 -14.4678 7.5406

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