GENERAL INFO

Title: 000065289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38574
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: -465.241017968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0351 0.7758 3.0588 3.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5342 -67.0031 -71.6967 1.8378 4.3726 -4.4818

JOB |

Energies

Energy Value Units
SCF Done: -465.241103599 Eh
Zero-point correction 0.234122 Eh
Thermal correction to Energy 0.246317 Eh
Thermal correction to Enthalpy 0.247261 Eh
Thermal correction to Gibbs Free Energy 0.196573 Eh
Sum of electronic and zero-point Energies -465.006982 Eh
Sum of electronic and thermal Energies -464.994787 Eh
Sum of electronic and thermal Enthalpies -464.993843 Eh
Sum of electronic and thermal Free Energies -465.044530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1052 -0.3581 -3.1336 3.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6649 -64.6355 -74.0959 -0.2652 4.5983 2.0046

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