GENERAL INFO

Title: 000261678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2
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: -617.615072822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1828 0.0553 -0.1584 0.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2698 -94.7713 -81.7990 -0.1416 -0.3615 1.7969

JOB |

Energies

Energy Value Units
SCF Done: -617.615094590 Eh
Zero-point correction 0.276015 Eh
Thermal correction to Energy 0.289075 Eh
Thermal correction to Enthalpy 0.290019 Eh
Thermal correction to Gibbs Free Energy 0.237056 Eh
Sum of electronic and zero-point Energies -617.339079 Eh
Sum of electronic and thermal Energies -617.326020 Eh
Sum of electronic and thermal Enthalpies -617.325076 Eh
Sum of electronic and thermal Free Energies -617.378038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1840 -0.0769 0.1463 0.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2234 -95.0145 -81.5543 0.0237 0.3246 -0.2150

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