GENERAL INFO

Title: 000239011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O4
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: -883.381306533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2102 0.5890 2.5253 2.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8745 -108.0380 -113.1523 0.7216 1.6543 -6.0984

JOB |

Energies

Energy Value Units
SCF Done: -883.381289215 Eh
Zero-point correction 0.320740 Eh
Thermal correction to Energy 0.341099 Eh
Thermal correction to Enthalpy 0.342043 Eh
Thermal correction to Gibbs Free Energy 0.266878 Eh
Sum of electronic and zero-point Energies -883.060549 Eh
Sum of electronic and thermal Energies -883.040190 Eh
Sum of electronic and thermal Enthalpies -883.039246 Eh
Sum of electronic and thermal Free Energies -883.114411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0682 -0.1353 -2.5970 2.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7707 -105.1560 -116.9755 -0.4248 0.5984 3.9230

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