GENERAL INFO

Title: 000226415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O
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: -697.193218275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1857 -0.2454 0.0438 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6034 -94.6419 -105.0469 -0.4045 -0.1239 0.7633

JOB |

Energies

Energy Value Units
SCF Done: -697.193283218 Eh
Zero-point correction 0.337098 Eh
Thermal correction to Energy 0.354537 Eh
Thermal correction to Enthalpy 0.355481 Eh
Thermal correction to Gibbs Free Energy 0.292715 Eh
Sum of electronic and zero-point Energies -696.856185 Eh
Sum of electronic and thermal Energies -696.838747 Eh
Sum of electronic and thermal Enthalpies -696.837802 Eh
Sum of electronic and thermal Free Energies -696.900569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1920 -0.0984 -0.0014 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1541 -94.6796 -105.0871 1.3882 0.7299 0.4502

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