GENERAL INFO

Title: 000229929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141231
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: -617.694385339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7376 0.1605 1.8367 1.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7046 -82.4141 -88.8899 1.6810 -9.0150 4.6766

JOB |

Energies

Energy Value Units
SCF Done: -617.694389215 Eh
Zero-point correction 0.272128 Eh
Thermal correction to Energy 0.287723 Eh
Thermal correction to Enthalpy 0.288668 Eh
Thermal correction to Gibbs Free Energy 0.228083 Eh
Sum of electronic and zero-point Energies -617.422262 Eh
Sum of electronic and thermal Energies -617.406666 Eh
Sum of electronic and thermal Enthalpies -617.405722 Eh
Sum of electronic and thermal Free Energies -617.466306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7869 -0.2485 1.8064 1.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1439 -81.9914 -87.6373 1.4030 8.8995 -4.3211

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