GENERAL INFO

Title: 000107398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85057
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: -620.088122876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4387 -0.3252 -1.2288 1.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4880 -84.2320 -89.7778 -0.8024 4.4445 -2.6522

JOB |

Energies

Energy Value Units
SCF Done: -620.088110662 Eh
Zero-point correction 0.313774 Eh
Thermal correction to Energy 0.331919 Eh
Thermal correction to Enthalpy 0.332863 Eh
Thermal correction to Gibbs Free Energy 0.267631 Eh
Sum of electronic and zero-point Energies -619.774337 Eh
Sum of electronic and thermal Energies -619.756192 Eh
Sum of electronic and thermal Enthalpies -619.755248 Eh
Sum of electronic and thermal Free Energies -619.820480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4429 -0.4021 1.2045 1.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8211 -85.1431 -89.6290 0.2003 4.7375 2.4799

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