GENERAL INFO

Title: 000228752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O4
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: -884.531298827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1853 -1.4736 1.9251 2.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3095 -105.7571 -112.4289 -5.3393 0.8816 -4.5850

JOB |

Energies

Energy Value Units
SCF Done: -884.531288995 Eh
Zero-point correction 0.343054 Eh
Thermal correction to Energy 0.362843 Eh
Thermal correction to Enthalpy 0.363787 Eh
Thermal correction to Gibbs Free Energy 0.290475 Eh
Sum of electronic and zero-point Energies -884.188235 Eh
Sum of electronic and thermal Energies -884.168446 Eh
Sum of electronic and thermal Enthalpies -884.167502 Eh
Sum of electronic and thermal Free Energies -884.240814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3775 0.6213 -2.5988 2.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3434 -112.3758 -110.1257 4.0068 -2.8576 -3.4072

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