GENERAL INFO

Title: 000142159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76606
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: -540.397760907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6458 -0.0018 3.2104 4.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1305 -84.8120 -74.9997 -0.0059 -0.9576 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -540.397762306 Eh
Zero-point correction 0.238825 Eh
Thermal correction to Energy 0.251663 Eh
Thermal correction to Enthalpy 0.252607 Eh
Thermal correction to Gibbs Free Energy 0.200885 Eh
Sum of electronic and zero-point Energies -540.158937 Eh
Sum of electronic and thermal Energies -540.146100 Eh
Sum of electronic and thermal Enthalpies -540.145156 Eh
Sum of electronic and thermal Free Energies -540.196878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6969 -0.0001 -3.1677 4.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0040 -84.8122 -74.1282 0.0040 -1.2393 0.0012

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