GENERAL INFO

Title: 000289874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2
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: -618.897187043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5776 0.2710 -1.4904 1.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2170 -84.0959 -92.6033 0.5560 -4.9953 1.5411

JOB |

Energies

Energy Value Units
SCF Done: -618.897118237 Eh
Zero-point correction 0.293846 Eh
Thermal correction to Energy 0.309014 Eh
Thermal correction to Enthalpy 0.309959 Eh
Thermal correction to Gibbs Free Energy 0.251787 Eh
Sum of electronic and zero-point Energies -618.603272 Eh
Sum of electronic and thermal Energies -618.588104 Eh
Sum of electronic and thermal Enthalpies -618.587160 Eh
Sum of electronic and thermal Free Energies -618.645331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6045 0.9069 1.2001 1.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4533 -86.8700 -89.5567 -3.1291 -4.3418 -4.1673

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