GENERAL INFO

Title: 000107195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
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: -652.668175251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0530 0.7476 0.1194 1.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0472 -71.6998 -89.9131 0.0470 8.8942 0.8052

JOB |

Energies

Energy Value Units
SCF Done: -652.668140020 Eh
Zero-point correction 0.240377 Eh
Thermal correction to Energy 0.255831 Eh
Thermal correction to Enthalpy 0.256775 Eh
Thermal correction to Gibbs Free Energy 0.196229 Eh
Sum of electronic and zero-point Energies -652.427763 Eh
Sum of electronic and thermal Energies -652.412309 Eh
Sum of electronic and thermal Enthalpies -652.411365 Eh
Sum of electronic and thermal Free Energies -652.471911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0120 0.8101 -0.0445 1.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7793 -72.2812 -88.6442 2.1982 9.2058 -3.1717

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