GENERAL INFO

Title: 000189214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117198
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: -540.390551787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0636 0.3355 -0.1208 5.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5018 -73.1267 -69.6715 -0.2249 1.7849 -3.2355

JOB |

Energies

Energy Value Units
SCF Done: -540.390559076 Eh
Zero-point correction 0.239226 Eh
Thermal correction to Energy 0.251612 Eh
Thermal correction to Enthalpy 0.252556 Eh
Thermal correction to Gibbs Free Energy 0.202531 Eh
Sum of electronic and zero-point Energies -540.151333 Eh
Sum of electronic and thermal Energies -540.138947 Eh
Sum of electronic and thermal Enthalpies -540.138003 Eh
Sum of electronic and thermal Free Energies -540.188028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8311 4.7337 -0.0471 5.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9071 -84.2809 -69.8343 -3.1960 -3.6950 -0.8195

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