GENERAL INFO

Title: 000221621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O2
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: -501.146101159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1473 1.2561 -1.1874 1.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6466 -69.0933 -67.4378 -3.2052 5.1101 1.7280

JOB |

Energies

Energy Value Units
SCF Done: -501.146063080 Eh
Zero-point correction 0.211601 Eh
Thermal correction to Energy 0.222609 Eh
Thermal correction to Enthalpy 0.223553 Eh
Thermal correction to Gibbs Free Energy 0.173803 Eh
Sum of electronic and zero-point Energies -500.934462 Eh
Sum of electronic and thermal Energies -500.923454 Eh
Sum of electronic and thermal Enthalpies -500.922510 Eh
Sum of electronic and thermal Free Energies -500.972260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2354 -1.6652 0.4251 1.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0610 -70.5344 -66.4520 4.4193 -2.5965 0.3837

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