GENERAL INFO

Title: 000254549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.581027323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6604 -0.1457 -1.7586 1.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9927 -69.6061 -80.0877 -2.9088 -2.7390 -0.8788

JOB |

Energies

Energy Value Units
SCF Done: -541.581009588 Eh
Zero-point correction 0.258551 Eh
Thermal correction to Energy 0.274049 Eh
Thermal correction to Enthalpy 0.274993 Eh
Thermal correction to Gibbs Free Energy 0.212586 Eh
Sum of electronic and zero-point Energies -541.322459 Eh
Sum of electronic and thermal Energies -541.306961 Eh
Sum of electronic and thermal Enthalpies -541.306016 Eh
Sum of electronic and thermal Free Energies -541.368424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7483 0.5305 -1.6456 1.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8858 -71.0808 -78.6977 -1.4271 -4.3735 2.8173

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