GENERAL INFO

Title: 000108598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85875
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: -468.825967623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 -1.4715 -0.0167 1.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8480 -72.4679 -70.7515 -1.7585 -0.0210 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -468.825967364 Eh
Zero-point correction 0.301170 Eh
Thermal correction to Energy 0.316512 Eh
Thermal correction to Enthalpy 0.317457 Eh
Thermal correction to Gibbs Free Energy 0.256891 Eh
Sum of electronic and zero-point Energies -468.524797 Eh
Sum of electronic and thermal Energies -468.509455 Eh
Sum of electronic and thermal Enthalpies -468.508511 Eh
Sum of electronic and thermal Free Energies -468.569076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 1.4715 0.0044 1.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8431 -72.4959 -70.7515 1.7535 0.0064 -0.0011

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