GENERAL INFO

Title: 000062126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 1
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: -582.971871105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9207 -1.3709 0.2243 2.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7188 -86.5244 -89.2941 1.5729 2.2539 -0.5333

JOB |

Energies

Energy Value Units
SCF Done: -582.971967035 Eh
Zero-point correction 0.317163 Eh
Thermal correction to Energy 0.333668 Eh
Thermal correction to Enthalpy 0.334612 Eh
Thermal correction to Gibbs Free Energy 0.273779 Eh
Sum of electronic and zero-point Energies -582.654805 Eh
Sum of electronic and thermal Energies -582.638300 Eh
Sum of electronic and thermal Enthalpies -582.637355 Eh
Sum of electronic and thermal Free Energies -582.698188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8283 -1.5045 -0.1048 2.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5467 -86.3552 -89.1843 -1.9914 2.7909 0.1721

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