GENERAL INFO

Title: 000183639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 3
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: -1041.34120425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8586 -0.0209 -3.0496 3.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2788 -126.9147 -154.1024 -2.0215 7.9503 0.1257

JOB |

Energies

Energy Value Units
SCF Done: -1041.34120820 Eh
Zero-point correction 0.437626 Eh
Thermal correction to Energy 0.463606 Eh
Thermal correction to Enthalpy 0.464551 Eh
Thermal correction to Gibbs Free Energy 0.379633 Eh
Sum of electronic and zero-point Energies -1040.903582 Eh
Sum of electronic and thermal Energies -1040.877602 Eh
Sum of electronic and thermal Enthalpies -1040.876658 Eh
Sum of electronic and thermal Free Energies -1040.961575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8646 -0.1323 3.0452 3.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3633 -126.9317 -154.1922 2.3473 -7.9245 1.2747

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