GENERAL INFO

Title: 000017703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11532
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: -468.830174426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0415 -2.0243 -0.3503 2.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4864 -77.2042 -71.8166 -10.3261 -2.6489 0.7276

JOB |

Energies

Energy Value Units
SCF Done: -468.830141504 Eh
Zero-point correction 0.301464 Eh
Thermal correction to Energy 0.316520 Eh
Thermal correction to Enthalpy 0.317464 Eh
Thermal correction to Gibbs Free Energy 0.258268 Eh
Sum of electronic and zero-point Energies -468.528677 Eh
Sum of electronic and thermal Energies -468.513621 Eh
Sum of electronic and thermal Enthalpies -468.512677 Eh
Sum of electronic and thermal Free Energies -468.571874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9476 2.0608 0.4008 2.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4735 -78.0823 -71.8140 10.1583 2.9090 0.4438

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