GENERAL INFO

Title: 000118770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 4
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: -726.385962934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3472 -0.4366 2.3533 2.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1072 -79.1455 -94.4685 -3.4528 3.9741 -1.9057

JOB |

Energies

Energy Value Units
SCF Done: -726.385940105 Eh
Zero-point correction 0.208323 Eh
Thermal correction to Energy 0.223090 Eh
Thermal correction to Enthalpy 0.224035 Eh
Thermal correction to Gibbs Free Energy 0.165572 Eh
Sum of electronic and zero-point Energies -726.177617 Eh
Sum of electronic and thermal Energies -726.162850 Eh
Sum of electronic and thermal Enthalpies -726.161906 Eh
Sum of electronic and thermal Free Energies -726.220368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2776 1.3206 2.0411 2.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0776 -80.3415 -94.2090 -3.5621 -2.4696 -3.6673

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