GENERAL INFO

Title: 000140836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 2
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: -540.389717989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7795 -0.8532 -0.2281 2.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0370 -80.0049 -70.2948 -0.2255 -0.4101 0.7806

JOB |

Energies

Energy Value Units
SCF Done: -540.389688210 Eh
Zero-point correction 0.239690 Eh
Thermal correction to Energy 0.252051 Eh
Thermal correction to Enthalpy 0.252996 Eh
Thermal correction to Gibbs Free Energy 0.203023 Eh
Sum of electronic and zero-point Energies -540.149998 Eh
Sum of electronic and thermal Energies -540.137637 Eh
Sum of electronic and thermal Enthalpies -540.136693 Eh
Sum of electronic and thermal Free Energies -540.186665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7418 -0.9852 0.1348 2.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2109 -79.9846 -70.3427 0.0644 -0.3754 -1.0739

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