GENERAL INFO

Title: 000102701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.444316585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3968 0.1614 1.8522 3.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9767 -67.8189 -69.2692 -2.2722 5.1091 2.5216

JOB |

Energies

Energy Value Units
SCF Done: -466.444344128 Eh
Zero-point correction 0.257166 Eh
Thermal correction to Energy 0.269428 Eh
Thermal correction to Enthalpy 0.270372 Eh
Thermal correction to Gibbs Free Energy 0.220202 Eh
Sum of electronic and zero-point Energies -466.187178 Eh
Sum of electronic and thermal Energies -466.174917 Eh
Sum of electronic and thermal Enthalpies -466.173972 Eh
Sum of electronic and thermal Free Energies -466.224142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4047 0.2009 -1.8377 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3521 -68.7409 -69.1551 3.7549 -4.6862 3.2649

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