GENERAL INFO

Title: 000237944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O4
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: -959.479553688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9221 -6.0816 -0.2976 6.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1707 -130.6827 -128.3906 -16.9941 11.6595 -0.8715

JOB |

Energies

Energy Value Units
SCF Done: -959.479534646 Eh
Zero-point correction 0.330981 Eh
Thermal correction to Energy 0.352219 Eh
Thermal correction to Enthalpy 0.353163 Eh
Thermal correction to Gibbs Free Energy 0.280018 Eh
Sum of electronic and zero-point Energies -959.148553 Eh
Sum of electronic and thermal Energies -959.127315 Eh
Sum of electronic and thermal Enthalpies -959.126371 Eh
Sum of electronic and thermal Free Energies -959.199517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9454 5.9486 1.2636 6.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4242 -130.4740 -128.0415 19.0263 -9.6058 -2.0637

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