GENERAL INFO

Title: 000216389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126547
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: -540.395441181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3712 0.1014 -0.8580 1.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4658 -69.9468 -70.8018 4.5243 -7.6850 -2.5646

JOB |

Energies

Energy Value Units
SCF Done: -540.395544685 Eh
Zero-point correction 0.239833 Eh
Thermal correction to Energy 0.252804 Eh
Thermal correction to Enthalpy 0.253748 Eh
Thermal correction to Gibbs Free Energy 0.198976 Eh
Sum of electronic and zero-point Energies -540.155712 Eh
Sum of electronic and thermal Energies -540.142741 Eh
Sum of electronic and thermal Enthalpies -540.141797 Eh
Sum of electronic and thermal Free Energies -540.196569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3352 -0.2806 0.8745 1.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4016 -69.9309 -71.9455 -6.0684 7.5090 -1.8377

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