GENERAL INFO

Title: 000143083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 1
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: -427.128540325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 1.5141 0.1888 1.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0374 -63.7903 -59.8325 -5.3614 -0.6224 3.4019

JOB |

Energies

Energy Value Units
SCF Done: -427.128541027 Eh
Zero-point correction 0.226907 Eh
Thermal correction to Energy 0.240082 Eh
Thermal correction to Enthalpy 0.241026 Eh
Thermal correction to Gibbs Free Energy 0.185587 Eh
Sum of electronic and zero-point Energies -426.901634 Eh
Sum of electronic and thermal Energies -426.888459 Eh
Sum of electronic and thermal Enthalpies -426.887515 Eh
Sum of electronic and thermal Free Energies -426.942954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0206 -1.4945 0.3077 1.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1675 -63.8630 -59.2219 -5.1054 1.1109 -3.3306

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