GENERAL INFO

Title: 000167889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1080.57887278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8601 -0.6513 4.4492 6.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5091 -141.3658 -160.6299 -1.3464 -10.7859 3.2957

JOB |

Energies

Energy Value Units
SCF Done: -1080.57889154 Eh
Zero-point correction 0.472270 Eh
Thermal correction to Energy 0.496151 Eh
Thermal correction to Enthalpy 0.497095 Eh
Thermal correction to Gibbs Free Energy 0.419708 Eh
Sum of electronic and zero-point Energies -1080.106621 Eh
Sum of electronic and thermal Energies -1080.082741 Eh
Sum of electronic and thermal Enthalpies -1080.081797 Eh
Sum of electronic and thermal Free Energies -1080.159183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8371 0.8592 4.4392 6.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7180 -141.6295 -160.6660 -0.4188 11.6437 -4.1171

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