GENERAL INFO

Title: 000003312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1118.60027261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5019 -0.1816 0.6637 5.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6684 -154.9626 -152.4346 10.5412 18.5951 6.1296

JOB |

Energies

Energy Value Units
SCF Done: -1118.60026762 Eh
Zero-point correction 0.467949 Eh
Thermal correction to Energy 0.497815 Eh
Thermal correction to Enthalpy 0.498759 Eh
Thermal correction to Gibbs Free Energy 0.404624 Eh
Sum of electronic and zero-point Energies -1118.132319 Eh
Sum of electronic and thermal Energies -1118.102453 Eh
Sum of electronic and thermal Enthalpies -1118.101508 Eh
Sum of electronic and thermal Free Energies -1118.195643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4983 -0.2812 -0.6448 5.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4359 -148.1961 -159.7848 -20.6282 -4.8991 0.7102

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