GENERAL INFO

Title: 000275499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4
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: -688.331957790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2818 3.9240 1.1780 4.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2404 -96.5503 -76.9668 -14.2149 -0.2434 -2.4116

JOB |

Energies

Energy Value Units
SCF Done: -688.331947116 Eh
Zero-point correction 0.206513 Eh
Thermal correction to Energy 0.218247 Eh
Thermal correction to Enthalpy 0.219192 Eh
Thermal correction to Gibbs Free Energy 0.168202 Eh
Sum of electronic and zero-point Energies -688.125434 Eh
Sum of electronic and thermal Energies -688.113700 Eh
Sum of electronic and thermal Enthalpies -688.112756 Eh
Sum of electronic and thermal Free Energies -688.163745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1312 -3.9221 1.2104 4.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1351 -97.7906 -77.0093 -13.4899 0.2535 2.5522

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