GENERAL INFO

Title: 000152846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1117.65692384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0098 0.7891 1.9261 2.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1505 -160.7217 -137.6121 10.4916 -0.0596 -1.9884

JOB |

Energies

Energy Value Units
SCF Done: -1117.65709292 Eh
Zero-point correction 0.470621 Eh
Thermal correction to Energy 0.494600 Eh
Thermal correction to Enthalpy 0.495544 Eh
Thermal correction to Gibbs Free Energy 0.417344 Eh
Sum of electronic and zero-point Energies -1117.186472 Eh
Sum of electronic and thermal Energies -1117.162493 Eh
Sum of electronic and thermal Enthalpies -1117.161549 Eh
Sum of electronic and thermal Free Energies -1117.239749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0660 1.7245 1.1154 2.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6803 -137.7369 -160.9107 3.7345 -10.5238 2.4969

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