GENERAL INFO

Title: 000127742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 5
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: -958.416304483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4626 4.8510 -1.1544 7.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3473 -111.9784 -122.4763 13.7356 -5.9682 1.2260

JOB |

Energies

Energy Value Units
SCF Done: -958.416337349 Eh
Zero-point correction 0.327311 Eh
Thermal correction to Energy 0.345051 Eh
Thermal correction to Enthalpy 0.345995 Eh
Thermal correction to Gibbs Free Energy 0.283881 Eh
Sum of electronic and zero-point Energies -958.089026 Eh
Sum of electronic and thermal Energies -958.071286 Eh
Sum of electronic and thermal Enthalpies -958.070342 Eh
Sum of electronic and thermal Free Energies -958.132456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1914 -3.8368 1.2873 7.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3194 -107.5533 -122.7584 -11.1951 6.2863 0.4493

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