GENERAL INFO

Title: 000243769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O5
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: -840.708660880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0898 -0.4683 2.9669 5.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2446 -87.1682 -98.6143 -1.3725 -4.9383 0.5192

JOB |

Energies

Energy Value Units
SCF Done: -840.708714779 Eh
Zero-point correction 0.240162 Eh
Thermal correction to Energy 0.257369 Eh
Thermal correction to Enthalpy 0.258313 Eh
Thermal correction to Gibbs Free Energy 0.195706 Eh
Sum of electronic and zero-point Energies -840.468553 Eh
Sum of electronic and thermal Energies -840.451346 Eh
Sum of electronic and thermal Enthalpies -840.450401 Eh
Sum of electronic and thermal Free Energies -840.513009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8584 0.7001 3.2202 5.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1440 -86.9442 -100.0800 -0.6270 5.3759 -0.4942

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