GENERAL INFO

Title: 000249595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153210
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: -697.161226278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2188 -0.8906 1.2209 1.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5543 -102.3832 -104.4427 -10.2080 6.2838 -2.5809

JOB |

Energies

Energy Value Units
SCF Done: -697.161201709 Eh
Zero-point correction 0.336986 Eh
Thermal correction to Energy 0.354158 Eh
Thermal correction to Enthalpy 0.355102 Eh
Thermal correction to Gibbs Free Energy 0.291031 Eh
Sum of electronic and zero-point Energies -696.824216 Eh
Sum of electronic and thermal Energies -696.807043 Eh
Sum of electronic and thermal Enthalpies -696.806099 Eh
Sum of electronic and thermal Free Energies -696.870171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2068 0.9761 1.1562 1.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3511 -102.2683 -104.8319 -10.6704 -5.6627 2.3125

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