GENERAL INFO

Title: 000104373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -583.213545978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1073 -0.1559 0.2494 0.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7123 -80.3233 -83.1179 -2.1024 4.4174 1.8420

JOB |

Energies

Energy Value Units
SCF Done: -583.213570388 Eh
Zero-point correction 0.331922 Eh
Thermal correction to Energy 0.349712 Eh
Thermal correction to Enthalpy 0.350656 Eh
Thermal correction to Gibbs Free Energy 0.285618 Eh
Sum of electronic and zero-point Energies -582.881648 Eh
Sum of electronic and thermal Energies -582.863859 Eh
Sum of electronic and thermal Enthalpies -582.862914 Eh
Sum of electronic and thermal Free Energies -582.927953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1082 -0.1428 -0.2569 0.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6796 -80.1418 -83.3335 1.8689 4.5228 -1.6965

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