GENERAL INFO

Title: 000101153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80971
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: -465.235716309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1817 -1.6172 0.8296 1.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7334 -68.7065 -67.1068 -2.4829 0.5632 1.7241

JOB |

Energies

Energy Value Units
SCF Done: -465.235603065 Eh
Zero-point correction 0.236351 Eh
Thermal correction to Energy 0.247187 Eh
Thermal correction to Enthalpy 0.248132 Eh
Thermal correction to Gibbs Free Energy 0.201316 Eh
Sum of electronic and zero-point Energies -464.999252 Eh
Sum of electronic and thermal Energies -464.988416 Eh
Sum of electronic and thermal Enthalpies -464.987472 Eh
Sum of electronic and thermal Free Energies -465.034287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1272 1.5059 1.0241 1.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5887 -68.3032 -67.5552 -2.2077 -0.7095 -1.8935

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