GENERAL INFO

Title: 000051358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 5
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: -838.389290883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2490 0.7015 1.5566 3.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6852 -85.3464 -104.9652 -5.6789 3.4050 4.0780

JOB |

Energies

Energy Value Units
SCF Done: -838.389299486 Eh
Zero-point correction 0.195287 Eh
Thermal correction to Energy 0.210968 Eh
Thermal correction to Enthalpy 0.211913 Eh
Thermal correction to Gibbs Free Energy 0.151702 Eh
Sum of electronic and zero-point Energies -838.194012 Eh
Sum of electronic and thermal Energies -838.178331 Eh
Sum of electronic and thermal Enthalpies -838.177387 Eh
Sum of electronic and thermal Free Energies -838.237598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2606 -0.8702 -1.4436 3.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6557 -84.7108 -104.9900 5.6661 -4.0274 2.6623

Report data Creative Commons License
This HTML file Creative Commons License