GENERAL INFO

Title: 000144382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 2
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: -579.623491476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8059 -0.1630 1.0266 1.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7863 -77.6892 -81.7620 2.7445 4.0178 5.5170

JOB |

Energies

Energy Value Units
SCF Done: -579.623479587 Eh
Zero-point correction 0.263375 Eh
Thermal correction to Energy 0.279530 Eh
Thermal correction to Enthalpy 0.280474 Eh
Thermal correction to Gibbs Free Energy 0.218086 Eh
Sum of electronic and zero-point Energies -579.360104 Eh
Sum of electronic and thermal Energies -579.343950 Eh
Sum of electronic and thermal Enthalpies -579.343006 Eh
Sum of electronic and thermal Free Energies -579.405393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7909 -0.3162 -1.0022 1.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2870 -79.6916 -82.2343 -2.4498 -5.9522 2.8797

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