GENERAL INFO

Title: 000183490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1154.51366776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1184 0.6708 -2.0566 2.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0217 -139.7285 -157.2586 -0.6827 -7.1801 -4.7110

JOB |

Energies

Energy Value Units
SCF Done: -1154.51366080 Eh
Zero-point correction 0.448206 Eh
Thermal correction to Energy 0.475674 Eh
Thermal correction to Enthalpy 0.476618 Eh
Thermal correction to Gibbs Free Energy 0.384154 Eh
Sum of electronic and zero-point Energies -1154.065455 Eh
Sum of electronic and thermal Energies -1154.037987 Eh
Sum of electronic and thermal Enthalpies -1154.037043 Eh
Sum of electronic and thermal Free Energies -1154.129507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0184 -0.6382 2.0703 2.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4262 -139.8135 -157.5514 0.4586 6.6502 -4.9944

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