GENERAL INFO

Title: 000250800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32O3
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: -1119.83899364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8344 -3.1902 -0.6144 3.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5749 -153.5577 -156.4681 -19.6229 -32.0446 -3.3708

JOB |

Energies

Energy Value Units
SCF Done: -1119.83897917 Eh
Zero-point correction 0.502965 Eh
Thermal correction to Energy 0.526716 Eh
Thermal correction to Enthalpy 0.527660 Eh
Thermal correction to Gibbs Free Energy 0.451580 Eh
Sum of electronic and zero-point Energies -1119.336014 Eh
Sum of electronic and thermal Energies -1119.312263 Eh
Sum of electronic and thermal Enthalpies -1119.311319 Eh
Sum of electronic and thermal Free Energies -1119.387399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8532 3.1886 0.5634 3.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0412 -153.6779 -156.9089 20.1746 32.3469 -3.6900

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