GENERAL INFO

Title: 000083035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -622.467704644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1181 0.6510 1.9073 2.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0051 -89.8451 -90.0755 3.4057 0.2756 -2.8861

JOB |

Energies

Energy Value Units
SCF Done: -622.467711537 Eh
Zero-point correction 0.360233 Eh
Thermal correction to Energy 0.379536 Eh
Thermal correction to Enthalpy 0.380480 Eh
Thermal correction to Gibbs Free Energy 0.309529 Eh
Sum of electronic and zero-point Energies -622.107479 Eh
Sum of electronic and thermal Energies -622.088176 Eh
Sum of electronic and thermal Enthalpies -622.087231 Eh
Sum of electronic and thermal Free Energies -622.158182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1308 -0.6660 1.8946 2.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0267 -89.8626 -90.1279 3.4089 -0.3213 2.8433

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