GENERAL INFO

Title: 000239569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153851
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: -542.774901935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5481 0.3423 1.6480 2.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9536 -78.4641 -75.9567 -0.5677 -0.0945 0.7174

JOB |

Energies

Energy Value Units
SCF Done: -542.774893410 Eh
Zero-point correction 0.284521 Eh
Thermal correction to Energy 0.297748 Eh
Thermal correction to Enthalpy 0.298693 Eh
Thermal correction to Gibbs Free Energy 0.245537 Eh
Sum of electronic and zero-point Energies -542.490372 Eh
Sum of electronic and thermal Energies -542.477145 Eh
Sum of electronic and thermal Enthalpies -542.476201 Eh
Sum of electronic and thermal Free Energies -542.529357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5282 -0.3334 -1.6683 2.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9582 -78.4810 -75.8164 0.8348 -0.0957 0.6179

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