GENERAL INFO

Title: 000228696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142177
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: -542.777282437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4493 -0.2065 0.0010 2.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5727 -72.3108 -78.3004 2.6287 0.0055 -0.0304

JOB |

Energies

Energy Value Units
SCF Done: -542.777281752 Eh
Zero-point correction 0.284563 Eh
Thermal correction to Energy 0.298748 Eh
Thermal correction to Enthalpy 0.299692 Eh
Thermal correction to Gibbs Free Energy 0.242595 Eh
Sum of electronic and zero-point Energies -542.492718 Eh
Sum of electronic and thermal Energies -542.478534 Eh
Sum of electronic and thermal Enthalpies -542.477590 Eh
Sum of electronic and thermal Free Energies -542.534687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4486 -0.2168 -0.0065 2.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4115 -72.2881 -78.3005 -2.6607 -0.0091 -0.0218

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