GENERAL INFO

Title: 000025478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17522
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: -540.391952315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3702 1.5907 -0.5988 3.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7599 -79.4918 -68.2074 3.0131 -3.0262 -2.1117

JOB |

Energies

Energy Value Units
SCF Done: -540.391914791 Eh
Zero-point correction 0.239300 Eh
Thermal correction to Energy 0.251765 Eh
Thermal correction to Enthalpy 0.252709 Eh
Thermal correction to Gibbs Free Energy 0.202382 Eh
Sum of electronic and zero-point Energies -540.152614 Eh
Sum of electronic and thermal Energies -540.140150 Eh
Sum of electronic and thermal Enthalpies -540.139206 Eh
Sum of electronic and thermal Free Energies -540.189533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3050 -1.5969 0.8810 3.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8099 -80.1055 -67.9021 -2.3882 3.7018 0.3274

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