GENERAL INFO

Title: 000241091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.365191818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3653 -0.2410 0.8534 1.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4308 -76.2049 -71.2083 -0.4632 -3.0267 0.4597

JOB |

Energies

Energy Value Units
SCF Done: -540.365249329 Eh
Zero-point correction 0.241658 Eh
Thermal correction to Energy 0.253447 Eh
Thermal correction to Enthalpy 0.254391 Eh
Thermal correction to Gibbs Free Energy 0.202968 Eh
Sum of electronic and zero-point Energies -540.123591 Eh
Sum of electronic and thermal Energies -540.111803 Eh
Sum of electronic and thermal Enthalpies -540.110858 Eh
Sum of electronic and thermal Free Energies -540.162281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3904 -0.2453 0.8096 1.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6307 -76.2402 -71.3414 -0.7847 -2.7734 0.3138

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