GENERAL INFO

Title: 000123987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1078.08031129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5120 0.0451 -1.1111 6.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3227 -145.8888 -132.2721 -24.4677 3.5755 -2.0094

JOB |

Energies

Energy Value Units
SCF Done: -1078.08031007 Eh
Zero-point correction 0.422730 Eh
Thermal correction to Energy 0.446206 Eh
Thermal correction to Enthalpy 0.447150 Eh
Thermal correction to Gibbs Free Energy 0.371798 Eh
Sum of electronic and zero-point Energies -1077.657580 Eh
Sum of electronic and thermal Energies -1077.634104 Eh
Sum of electronic and thermal Enthalpies -1077.633160 Eh
Sum of electronic and thermal Free Energies -1077.708512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5046 -0.0174 -1.1558 6.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2182 -146.1094 -132.1670 -24.5819 3.9511 -1.5298

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