GENERAL INFO

Title: 000264118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O5
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: -646.879435766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6680 -2.6140 1.7881 6.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1582 -71.0472 -70.2215 5.5580 0.3468 -3.4300

JOB |

Energies

Energy Value Units
SCF Done: -646.879440938 Eh
Zero-point correction 0.145078 Eh
Thermal correction to Energy 0.157022 Eh
Thermal correction to Enthalpy 0.157967 Eh
Thermal correction to Gibbs Free Energy 0.105076 Eh
Sum of electronic and zero-point Energies -646.734363 Eh
Sum of electronic and thermal Energies -646.722419 Eh
Sum of electronic and thermal Enthalpies -646.721474 Eh
Sum of electronic and thermal Free Energies -646.774365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6593 -2.1801 -2.3188 6.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6288 -72.9475 -68.7155 -6.5176 -1.3409 2.7278

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