GENERAL INFO

Title: 000170514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1152.17919649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8016 0.0054 -0.3272 1.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2988 -164.5900 -149.6307 8.3218 -15.8680 -0.2392

JOB |

Energies

Energy Value Units
SCF Done: -1152.17902153 Eh
Zero-point correction 0.405574 Eh
Thermal correction to Energy 0.429447 Eh
Thermal correction to Enthalpy 0.430391 Eh
Thermal correction to Gibbs Free Energy 0.351236 Eh
Sum of electronic and zero-point Energies -1151.773448 Eh
Sum of electronic and thermal Energies -1151.749575 Eh
Sum of electronic and thermal Enthalpies -1151.748630 Eh
Sum of electronic and thermal Free Energies -1151.827785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8026 0.1221 -0.3001 1.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0533 -163.4218 -150.2282 11.1946 -14.5738 -2.1910

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