GENERAL INFO

Title: 000137493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.532633122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5937 4.1699 0.1274 4.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8320 -86.6427 -78.0482 5.6819 0.6201 -0.1757

JOB |

Energies

Energy Value Units
SCF Done: -542.532610909 Eh
Zero-point correction 0.264606 Eh
Thermal correction to Energy 0.280308 Eh
Thermal correction to Enthalpy 0.281252 Eh
Thermal correction to Gibbs Free Energy 0.223203 Eh
Sum of electronic and zero-point Energies -542.268005 Eh
Sum of electronic and thermal Energies -542.252303 Eh
Sum of electronic and thermal Enthalpies -542.251359 Eh
Sum of electronic and thermal Free Energies -542.309408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4141 4.2326 0.1678 4.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4544 -87.4287 -78.0924 5.4518 0.3997 -0.3333

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