GENERAL INFO

Title: 000094664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -468.826100768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 1.5060 0.0403 1.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2579 -72.8805 -70.7924 -5.4945 -0.1429 -0.0423

JOB |

Energies

Energy Value Units
SCF Done: -468.826101472 Eh
Zero-point correction 0.301166 Eh
Thermal correction to Energy 0.316473 Eh
Thermal correction to Enthalpy 0.317417 Eh
Thermal correction to Gibbs Free Energy 0.257032 Eh
Sum of electronic and zero-point Energies -468.524936 Eh
Sum of electronic and thermal Energies -468.509628 Eh
Sum of electronic and thermal Enthalpies -468.508684 Eh
Sum of electronic and thermal Free Energies -468.569069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 1.5065 0.0036 1.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2295 -72.9195 -70.7916 -5.4832 -0.0111 0.0106

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