GENERAL INFO

Title: 000107059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -542.805061473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9764 -0.6062 1.5649 1.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0395 -75.1400 -80.2390 1.8374 -4.8568 2.7753

JOB |

Energies

Energy Value Units
SCF Done: -542.805041015 Eh
Zero-point correction 0.282778 Eh
Thermal correction to Energy 0.298613 Eh
Thermal correction to Enthalpy 0.299557 Eh
Thermal correction to Gibbs Free Energy 0.237383 Eh
Sum of electronic and zero-point Energies -542.522263 Eh
Sum of electronic and thermal Energies -542.506428 Eh
Sum of electronic and thermal Enthalpies -542.505484 Eh
Sum of electronic and thermal Free Energies -542.567658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9618 0.5463 -1.5957 1.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0506 -74.9575 -80.5673 -1.6593 4.9165 2.6266

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