GENERAL INFO

Title: 000174653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1193.76363077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6775 -2.4944 -2.9607 4.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4347 -160.3933 -158.7539 -7.8596 -29.3832 -7.6447

JOB |

Energies

Energy Value Units
SCF Done: -1193.76364832 Eh
Zero-point correction 0.480678 Eh
Thermal correction to Energy 0.507089 Eh
Thermal correction to Enthalpy 0.508033 Eh
Thermal correction to Gibbs Free Energy 0.424557 Eh
Sum of electronic and zero-point Energies -1193.282970 Eh
Sum of electronic and thermal Energies -1193.256559 Eh
Sum of electronic and thermal Enthalpies -1193.255615 Eh
Sum of electronic and thermal Free Energies -1193.339092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6123 2.4319 3.0689 4.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8601 -160.1168 -160.3419 7.4745 30.9611 -7.9447

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