GENERAL INFO

Title: 000177098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -543.681512934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0867 0.9125 1.1539 1.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7985 -82.3438 -77.2923 -3.8082 -7.3176 1.3322

JOB |

Energies

Energy Value Units
SCF Done: -543.681506146 Eh
Zero-point correction 0.286687 Eh
Thermal correction to Energy 0.303487 Eh
Thermal correction to Enthalpy 0.304431 Eh
Thermal correction to Gibbs Free Energy 0.238502 Eh
Sum of electronic and zero-point Energies -543.394819 Eh
Sum of electronic and thermal Energies -543.378020 Eh
Sum of electronic and thermal Enthalpies -543.377075 Eh
Sum of electronic and thermal Free Energies -543.443004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0862 0.8888 1.1726 1.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8330 -82.4405 -77.2132 -3.6023 -7.4078 1.2084

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