GENERAL INFO

Title: 000258157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O2
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: -771.130440774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3072 1.6435 1.1232 3.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4263 -97.8399 -110.7932 11.5349 3.2805 0.1092

JOB |

Energies

Energy Value Units
SCF Done: -771.130438130 Eh
Zero-point correction 0.319357 Eh
Thermal correction to Energy 0.336365 Eh
Thermal correction to Enthalpy 0.337309 Eh
Thermal correction to Gibbs Free Energy 0.276414 Eh
Sum of electronic and zero-point Energies -770.811081 Eh
Sum of electronic and thermal Energies -770.794073 Eh
Sum of electronic and thermal Enthalpies -770.793129 Eh
Sum of electronic and thermal Free Energies -770.854025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3258 -1.6342 1.0981 3.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1392 -97.4910 -110.7973 11.6231 -3.1773 0.0609

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