GENERAL INFO

Title: 000012038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -688.293965415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5640 4.1935 1.7113 4.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8743 -78.3068 -83.6769 1.4124 5.0987 -1.6378

JOB |

Energies

Energy Value Units
SCF Done: -688.293969498 Eh
Zero-point correction 0.202072 Eh
Thermal correction to Energy 0.216685 Eh
Thermal correction to Enthalpy 0.217629 Eh
Thermal correction to Gibbs Free Energy 0.159468 Eh
Sum of electronic and zero-point Energies -688.091898 Eh
Sum of electronic and thermal Energies -688.077284 Eh
Sum of electronic and thermal Enthalpies -688.076340 Eh
Sum of electronic and thermal Free Energies -688.134501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4589 4.3053 1.4443 4.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6341 -77.9707 -83.9950 2.6092 4.5133 -2.1206

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