GENERAL INFO

Title: 000230188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141017
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: -618.872957409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6550 -0.4431 -0.4535 1.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8976 -88.0257 -86.1354 -0.7991 -1.0223 -1.4338

JOB |

Energies

Energy Value Units
SCF Done: -618.872830714 Eh
Zero-point correction 0.296615 Eh
Thermal correction to Energy 0.311299 Eh
Thermal correction to Enthalpy 0.312243 Eh
Thermal correction to Gibbs Free Energy 0.254476 Eh
Sum of electronic and zero-point Energies -618.576215 Eh
Sum of electronic and thermal Energies -618.561532 Eh
Sum of electronic and thermal Enthalpies -618.560587 Eh
Sum of electronic and thermal Free Energies -618.618355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6921 0.2729 0.4542 1.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2075 -87.5099 -86.7728 -0.0992 0.5265 -1.7358

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