GENERAL INFO

Title: 000257274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.186184242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7400 -2.6438 4.5030 7.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2818 -110.6301 -108.7279 11.2158 -9.6900 4.3314

JOB |

Energies

Energy Value Units
SCF Done: -808.186259968 Eh
Zero-point correction 0.319245 Eh
Thermal correction to Energy 0.335782 Eh
Thermal correction to Enthalpy 0.336726 Eh
Thermal correction to Gibbs Free Energy 0.276829 Eh
Sum of electronic and zero-point Energies -807.867015 Eh
Sum of electronic and thermal Energies -807.850478 Eh
Sum of electronic and thermal Enthalpies -807.849534 Eh
Sum of electronic and thermal Free Energies -807.909431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6589 2.7426 -4.5285 7.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2403 -111.0622 -108.8118 -11.0908 9.9667 4.5162

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