GENERAL INFO

Title: 000033529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.237429370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0711 -1.9398 0.6816 5.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6831 -66.0700 -67.8619 -7.2194 1.4870 0.3535

JOB |

Energies

Energy Value Units
SCF Done: -465.237443098 Eh
Zero-point correction 0.235242 Eh
Thermal correction to Energy 0.246940 Eh
Thermal correction to Enthalpy 0.247885 Eh
Thermal correction to Gibbs Free Energy 0.198345 Eh
Sum of electronic and zero-point Energies -465.002202 Eh
Sum of electronic and thermal Energies -464.990503 Eh
Sum of electronic and thermal Enthalpies -464.989558 Eh
Sum of electronic and thermal Free Energies -465.039099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1154 1.7684 -0.8074 5.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8120 -65.5168 -67.9821 6.3844 -2.2074 0.5474

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