GENERAL INFO

Title: 000140600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72580
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: -468.834640525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8719 -0.3047 1.6692 1.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0255 -72.3304 -73.0171 -0.0883 6.0421 1.3318

JOB |

Energies

Energy Value Units
SCF Done: -468.834714354 Eh
Zero-point correction 0.301099 Eh
Thermal correction to Energy 0.316146 Eh
Thermal correction to Enthalpy 0.317090 Eh
Thermal correction to Gibbs Free Energy 0.258818 Eh
Sum of electronic and zero-point Energies -468.533615 Eh
Sum of electronic and thermal Energies -468.518568 Eh
Sum of electronic and thermal Enthalpies -468.517624 Eh
Sum of electronic and thermal Free Energies -468.575897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8899 -0.1362 1.6823 1.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9068 -72.3307 -73.1587 0.4520 6.1975 0.4737

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