GENERAL INFO

Title: 000286129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
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: -768.966321630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5905 0.0034 -0.0044 6.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3029 -108.5388 -96.0093 0.0042 -0.0202 2.6038

JOB |

Energies

Energy Value Units
SCF Done: -768.966310905 Eh
Zero-point correction 0.296973 Eh
Thermal correction to Energy 0.310177 Eh
Thermal correction to Enthalpy 0.311122 Eh
Thermal correction to Gibbs Free Energy 0.258919 Eh
Sum of electronic and zero-point Energies -768.669338 Eh
Sum of electronic and thermal Energies -768.656134 Eh
Sum of electronic and thermal Enthalpies -768.655189 Eh
Sum of electronic and thermal Free Energies -768.707392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5904 0.0044 0.0004 6.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9388 -108.8366 -95.7128 0.0089 -0.0017 1.7225

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