GENERAL INFO

Title: 000114233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -506.898088265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8368 1.4701 -1.0362 1.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4667 -80.3940 -73.7077 -5.8312 4.1501 1.8762

JOB |

Energies

Energy Value Units
SCF Done: -506.898072188 Eh
Zero-point correction 0.308692 Eh
Thermal correction to Energy 0.322913 Eh
Thermal correction to Enthalpy 0.323858 Eh
Thermal correction to Gibbs Free Energy 0.268350 Eh
Sum of electronic and zero-point Energies -506.589380 Eh
Sum of electronic and thermal Energies -506.575159 Eh
Sum of electronic and thermal Enthalpies -506.574215 Eh
Sum of electronic and thermal Free Energies -506.629723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8109 1.4599 -1.0705 1.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2559 -80.4175 -73.9454 -5.7557 4.3934 2.1213

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