GENERAL INFO

Title: 000291122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2
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: -542.766525404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2176 -76.4944 -74.8400 -13.7576 -0.1589 1.3878

JOB |

Energies

Energy Value Units
SCF Done: -542.766528275 Eh
Zero-point correction 0.288043 Eh
Thermal correction to Energy 0.300798 Eh
Thermal correction to Enthalpy 0.301743 Eh
Thermal correction to Gibbs Free Energy 0.250532 Eh
Sum of electronic and zero-point Energies -542.478486 Eh
Sum of electronic and thermal Energies -542.465730 Eh
Sum of electronic and thermal Enthalpies -542.464786 Eh
Sum of electronic and thermal Free Energies -542.515996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0662 -76.6490 -74.8366 -13.7488 -0.1822 1.3924

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