GENERAL INFO

Title: 000190796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1115.27282373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9168 1.1366 1.1330 5.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7781 -132.3885 -147.5885 -7.1287 6.6870 4.3760

JOB |

Energies

Energy Value Units
SCF Done: -1115.27283487 Eh
Zero-point correction 0.423536 Eh
Thermal correction to Energy 0.447850 Eh
Thermal correction to Enthalpy 0.448794 Eh
Thermal correction to Gibbs Free Energy 0.371460 Eh
Sum of electronic and zero-point Energies -1114.849299 Eh
Sum of electronic and thermal Energies -1114.824985 Eh
Sum of electronic and thermal Enthalpies -1114.824041 Eh
Sum of electronic and thermal Free Energies -1114.901374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9411 1.1482 -1.0089 5.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3240 -132.2509 -148.0463 6.9658 8.0164 -4.2646

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