GENERAL INFO

Title: 000103821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.089519754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4690 1.3227 0.3486 2.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9244 -90.0827 -83.9529 -7.0439 -4.5155 -1.3095

JOB |

Energies

Energy Value Units
SCF Done: -620.089515457 Eh
Zero-point correction 0.315095 Eh
Thermal correction to Energy 0.333372 Eh
Thermal correction to Enthalpy 0.334316 Eh
Thermal correction to Gibbs Free Energy 0.264947 Eh
Sum of electronic and zero-point Energies -619.774420 Eh
Sum of electronic and thermal Energies -619.756143 Eh
Sum of electronic and thermal Enthalpies -619.755199 Eh
Sum of electronic and thermal Free Energies -619.824569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7408 -0.9435 0.3321 2.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4898 -86.3283 -84.2950 -6.8965 4.6274 0.2360

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