GENERAL INFO

Title: 000002286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1113.95084821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0124 -0.0072 0.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4860 -133.2893 -145.1557 0.1793 5.7251 0.0231

JOB |

Energies

Energy Value Units
SCF Done: -1113.95084854 Eh
Zero-point correction 0.398219 Eh
Thermal correction to Energy 0.422699 Eh
Thermal correction to Enthalpy 0.423643 Eh
Thermal correction to Gibbs Free Energy 0.340363 Eh
Sum of electronic and zero-point Energies -1113.552629 Eh
Sum of electronic and thermal Energies -1113.528150 Eh
Sum of electronic and thermal Enthalpies -1113.527206 Eh
Sum of electronic and thermal Free Energies -1113.610485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0124 0.0073 0.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6759 -133.2881 -144.9661 0.0093 5.0466 -0.0316

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