GENERAL INFO

Title: 000249474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34O2
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: -1007.83656802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0695 -1.1122 -1.4172 1.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9929 -146.2708 -151.2435 2.1343 7.8572 -5.4945

JOB |

Energies

Energy Value Units
SCF Done: -1007.83671972 Eh
Zero-point correction 0.512233 Eh
Thermal correction to Energy 0.536473 Eh
Thermal correction to Enthalpy 0.537417 Eh
Thermal correction to Gibbs Free Energy 0.459156 Eh
Sum of electronic and zero-point Energies -1007.324487 Eh
Sum of electronic and thermal Energies -1007.300247 Eh
Sum of electronic and thermal Enthalpies -1007.299303 Eh
Sum of electronic and thermal Free Energies -1007.377564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1024 1.2619 1.2834 1.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0836 -147.1853 -150.1305 -3.0779 -7.7298 -5.6162

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