GENERAL INFO

Title: 000221684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.528832192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8337 0.7182 -1.2088 2.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0764 -98.1652 -94.4333 -2.0487 1.1491 -1.5778

JOB |

Energies

Energy Value Units
SCF Done: -660.528832649 Eh
Zero-point correction 0.368515 Eh
Thermal correction to Energy 0.386835 Eh
Thermal correction to Enthalpy 0.387779 Eh
Thermal correction to Gibbs Free Energy 0.321524 Eh
Sum of electronic and zero-point Energies -660.160318 Eh
Sum of electronic and thermal Energies -660.141998 Eh
Sum of electronic and thermal Enthalpies -660.141054 Eh
Sum of electronic and thermal Free Energies -660.207308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8287 -0.9278 1.0641 2.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0812 -97.3306 -95.2171 2.0486 -0.8696 -2.1795

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