GENERAL INFO

Title: 000101604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -656.920949805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8133 1.2873 0.9990 1.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8169 -92.5707 -87.7820 -4.9830 -4.7787 -4.9565

JOB |

Energies

Energy Value Units
SCF Done: -656.921059399 Eh
Zero-point correction 0.300673 Eh
Thermal correction to Energy 0.316627 Eh
Thermal correction to Enthalpy 0.317571 Eh
Thermal correction to Gibbs Free Energy 0.256203 Eh
Sum of electronic and zero-point Energies -656.620387 Eh
Sum of electronic and thermal Energies -656.604433 Eh
Sum of electronic and thermal Enthalpies -656.603489 Eh
Sum of electronic and thermal Free Energies -656.664857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6908 -1.3323 1.0318 1.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7473 -92.8824 -88.3426 -4.5555 4.7479 5.3396

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