GENERAL INFO

Title: 000247484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O2
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: -543.941783960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5109 -79.3385 -76.1503 -18.5992 -0.0060 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -543.941784633 Eh
Zero-point correction 0.305117 Eh
Thermal correction to Energy 0.321620 Eh
Thermal correction to Enthalpy 0.322564 Eh
Thermal correction to Gibbs Free Energy 0.258801 Eh
Sum of electronic and zero-point Energies -543.636667 Eh
Sum of electronic and thermal Energies -543.620165 Eh
Sum of electronic and thermal Enthalpies -543.619221 Eh
Sum of electronic and thermal Free Energies -543.682984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1403 -79.7092 -76.1502 18.4971 -0.0012 0.0001

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