GENERAL INFO

Title: 000018594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -542.563278202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8700 0.7634 0.5613 1.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9548 -71.2515 -82.7209 -4.1391 -4.6281 3.6245

JOB |

Energies

Energy Value Units
SCF Done: -542.563351183 Eh
Zero-point correction 0.269244 Eh
Thermal correction to Energy 0.283436 Eh
Thermal correction to Enthalpy 0.284380 Eh
Thermal correction to Gibbs Free Energy 0.226907 Eh
Sum of electronic and zero-point Energies -542.294107 Eh
Sum of electronic and thermal Energies -542.279916 Eh
Sum of electronic and thermal Enthalpies -542.278971 Eh
Sum of electronic and thermal Free Energies -542.336444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8584 0.8508 -0.4396 1.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6923 -70.3255 -83.5391 4.9116 -4.0292 -1.7639

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