GENERAL INFO

Title: 000251811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O5
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: -649.286931914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7985 0.5296 1.2795 1.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1816 -67.6576 -76.6884 -1.4721 -1.0824 -0.7122

JOB |

Energies

Energy Value Units
SCF Done: -649.286913599 Eh
Zero-point correction 0.188606 Eh
Thermal correction to Energy 0.202882 Eh
Thermal correction to Enthalpy 0.203827 Eh
Thermal correction to Gibbs Free Energy 0.145894 Eh
Sum of electronic and zero-point Energies -649.098308 Eh
Sum of electronic and thermal Energies -649.084031 Eh
Sum of electronic and thermal Enthalpies -649.083087 Eh
Sum of electronic and thermal Free Energies -649.141019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8283 0.1291 -1.3609 1.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1059 -68.0395 -75.9269 1.3482 -0.9752 -2.0148

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