GENERAL INFO

Title: 000118400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 5
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: -840.701719292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7630 -2.2532 2.0049 6.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4456 -84.3040 -102.3054 -1.0285 -4.7918 4.0562

JOB |

Energies

Energy Value Units
SCF Done: -840.701707000 Eh
Zero-point correction 0.238791 Eh
Thermal correction to Energy 0.256851 Eh
Thermal correction to Enthalpy 0.257795 Eh
Thermal correction to Gibbs Free Energy 0.191836 Eh
Sum of electronic and zero-point Energies -840.462916 Eh
Sum of electronic and thermal Energies -840.444856 Eh
Sum of electronic and thermal Enthalpies -840.443912 Eh
Sum of electronic and thermal Free Energies -840.509871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7883 -2.1953 1.9958 6.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7380 -83.9497 -102.9901 -1.2637 -4.1470 3.4364

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