GENERAL INFO

Title: 000200415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -688.277452944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9588 4.4700 -0.9691 6.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3262 -74.0623 -85.0523 -0.7847 -9.8971 -1.6586

JOB |

Energies

Energy Value Units
SCF Done: -688.277431649 Eh
Zero-point correction 0.201610 Eh
Thermal correction to Energy 0.216003 Eh
Thermal correction to Enthalpy 0.216947 Eh
Thermal correction to Gibbs Free Energy 0.160185 Eh
Sum of electronic and zero-point Energies -688.075821 Eh
Sum of electronic and thermal Energies -688.061429 Eh
Sum of electronic and thermal Enthalpies -688.060485 Eh
Sum of electronic and thermal Free Energies -688.117247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8004 4.6768 -0.7689 6.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3081 -73.5205 -85.3354 0.0515 -8.9739 -0.4602

Report data Creative Commons License
This HTML file Creative Commons License