GENERAL INFO

Title: 000244678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4
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: -726.337200575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0099 -4.1301 2.0955 4.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8729 -95.7269 -93.4978 4.2749 8.7155 -5.7657

JOB |

Energies

Energy Value Units
SCF Done: -726.337187112 Eh
Zero-point correction 0.205038 Eh
Thermal correction to Energy 0.221334 Eh
Thermal correction to Enthalpy 0.222279 Eh
Thermal correction to Gibbs Free Energy 0.158917 Eh
Sum of electronic and zero-point Energies -726.132149 Eh
Sum of electronic and thermal Energies -726.115853 Eh
Sum of electronic and thermal Enthalpies -726.114909 Eh
Sum of electronic and thermal Free Energies -726.178270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4702 -3.7812 -2.4513 4.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3161 -95.9943 -93.2426 -7.6304 7.4372 4.7862

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