GENERAL INFO

Title: 000001728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1116.48235501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4799 2.3246 -4.6674 5.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5781 -140.6372 -151.5284 -10.9754 3.2124 7.7602

JOB |

Energies

Energy Value Units
SCF Done: -1116.48240476 Eh
Zero-point correction 0.447349 Eh
Thermal correction to Energy 0.471337 Eh
Thermal correction to Enthalpy 0.472281 Eh
Thermal correction to Gibbs Free Energy 0.394758 Eh
Sum of electronic and zero-point Energies -1116.035056 Eh
Sum of electronic and thermal Energies -1116.011068 Eh
Sum of electronic and thermal Enthalpies -1116.010124 Eh
Sum of electronic and thermal Free Energies -1116.087647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6223 2.3717 4.5959 5.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0758 -142.4923 -151.1668 13.7778 2.2610 -8.0943

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