GENERAL INFO

Title: 000164964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.900695593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0684 -0.4387 -1.4321 1.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8357 -83.5890 -88.0169 -2.4309 -1.9789 -2.3883

JOB |

Energies

Energy Value Units
SCF Done: -618.900644511 Eh
Zero-point correction 0.294895 Eh
Thermal correction to Energy 0.309882 Eh
Thermal correction to Enthalpy 0.310826 Eh
Thermal correction to Gibbs Free Energy 0.252922 Eh
Sum of electronic and zero-point Energies -618.605749 Eh
Sum of electronic and thermal Energies -618.590763 Eh
Sum of electronic and thermal Enthalpies -618.589819 Eh
Sum of electronic and thermal Free Energies -618.647722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0532 0.4843 1.4290 1.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7851 -83.8487 -88.1968 2.1248 2.1832 -2.4747

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