GENERAL INFO

Title: 000025313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -726.373399428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3517 1.1249 -0.2774 1.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0392 -84.3509 -84.9441 -2.8664 -2.9182 -7.7951

JOB |

Energies

Energy Value Units
SCF Done: -726.373365247 Eh
Zero-point correction 0.207188 Eh
Thermal correction to Energy 0.221311 Eh
Thermal correction to Enthalpy 0.222255 Eh
Thermal correction to Gibbs Free Energy 0.165354 Eh
Sum of electronic and zero-point Energies -726.166177 Eh
Sum of electronic and thermal Energies -726.152054 Eh
Sum of electronic and thermal Enthalpies -726.151110 Eh
Sum of electronic and thermal Free Energies -726.208011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5774 1.0522 0.1586 1.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0138 -83.3891 -86.8305 1.4668 -1.3990 8.0309

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