GENERAL INFO

Title: 000240142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O2
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: -968.538495019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1743 0.9495 -0.7211 2.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3954 -135.4749 -147.4396 -2.9501 2.7262 -5.2283

JOB |

Energies

Energy Value Units
SCF Done: -968.538552338 Eh
Zero-point correction 0.481350 Eh
Thermal correction to Energy 0.506332 Eh
Thermal correction to Enthalpy 0.507276 Eh
Thermal correction to Gibbs Free Energy 0.424140 Eh
Sum of electronic and zero-point Energies -968.057202 Eh
Sum of electronic and thermal Energies -968.032220 Eh
Sum of electronic and thermal Enthalpies -968.031276 Eh
Sum of electronic and thermal Free Energies -968.114413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1144 -1.1966 -0.4979 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4908 -133.2351 -149.1241 -4.0590 -1.6231 2.3886

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