GENERAL INFO

Title: 000221912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130383
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: -840.714300489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4172 -0.9176 -3.0821 3.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9465 -90.9008 -101.6258 -2.1878 -7.9879 5.5850

JOB |

Energies

Energy Value Units
SCF Done: -840.714325790 Eh
Zero-point correction 0.240610 Eh
Thermal correction to Energy 0.257533 Eh
Thermal correction to Enthalpy 0.258478 Eh
Thermal correction to Gibbs Free Energy 0.192253 Eh
Sum of electronic and zero-point Energies -840.473715 Eh
Sum of electronic and thermal Energies -840.456792 Eh
Sum of electronic and thermal Enthalpies -840.455848 Eh
Sum of electronic and thermal Free Energies -840.522073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6030 -2.7910 1.5377 3.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1539 -92.0715 -101.1194 6.7891 -4.4215 5.3272

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