GENERAL INFO

Title: 000099843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63185
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: -540.412779765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9503 1.0993 0.7701 1.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0789 -74.6196 -75.4778 -3.4221 -2.7363 -3.1191

JOB |

Energies

Energy Value Units
SCF Done: -540.412749958 Eh
Zero-point correction 0.242300 Eh
Thermal correction to Energy 0.253734 Eh
Thermal correction to Enthalpy 0.254678 Eh
Thermal correction to Gibbs Free Energy 0.205566 Eh
Sum of electronic and zero-point Energies -540.170450 Eh
Sum of electronic and thermal Energies -540.159016 Eh
Sum of electronic and thermal Enthalpies -540.158072 Eh
Sum of electronic and thermal Free Energies -540.207184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9074 1.1656 -0.7230 1.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8064 -75.2329 -75.2235 3.3017 -2.5393 3.2604

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