GENERAL INFO

Title: 000286904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O4
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: -727.506917782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5984 3.3256 -0.2428 3.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1122 -90.0110 -91.4641 3.0144 3.9096 0.8316

JOB |

Energies

Energy Value Units
SCF Done: -727.506872152 Eh
Zero-point correction 0.228395 Eh
Thermal correction to Energy 0.243787 Eh
Thermal correction to Enthalpy 0.244731 Eh
Thermal correction to Gibbs Free Energy 0.185302 Eh
Sum of electronic and zero-point Energies -727.278478 Eh
Sum of electronic and thermal Energies -727.263085 Eh
Sum of electronic and thermal Enthalpies -727.262141 Eh
Sum of electronic and thermal Free Energies -727.321570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5807 2.9546 1.5637 3.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0384 -89.8182 -91.8562 -5.1792 2.7149 -0.4960

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