GENERAL INFO

Title: 000151725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -609.775513049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3644 -3.9803 2.4367 5.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1554 -65.4745 -75.5380 0.7513 -3.7934 -4.2808

JOB |

Energies

Energy Value Units
SCF Done: -609.775483671 Eh
Zero-point correction 0.145626 Eh
Thermal correction to Energy 0.157036 Eh
Thermal correction to Enthalpy 0.157980 Eh
Thermal correction to Gibbs Free Energy 0.107654 Eh
Sum of electronic and zero-point Energies -609.629857 Eh
Sum of electronic and thermal Energies -609.618448 Eh
Sum of electronic and thermal Enthalpies -609.617504 Eh
Sum of electronic and thermal Free Energies -609.667830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0676 -4.8428 0.4869 5.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2159 -63.8577 -77.0566 2.4652 -3.1183 0.8446

Report data Creative Commons License
This HTML file Creative Commons License