GENERAL INFO

Title: 000170975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105678
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: -688.296614794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9575 4.3237 0.3098 4.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9090 -77.2254 -84.3064 0.2556 0.4091 -1.3709

JOB |

Energies

Energy Value Units
SCF Done: -688.296621023 Eh
Zero-point correction 0.202466 Eh
Thermal correction to Energy 0.216825 Eh
Thermal correction to Enthalpy 0.217769 Eh
Thermal correction to Gibbs Free Energy 0.159176 Eh
Sum of electronic and zero-point Energies -688.094155 Eh
Sum of electronic and thermal Energies -688.079796 Eh
Sum of electronic and thermal Enthalpies -688.078852 Eh
Sum of electronic and thermal Free Energies -688.137445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9390 -4.3328 0.2985 4.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2671 -77.1858 -84.3723 -0.1513 0.1364 1.4628

Report data Creative Commons License
This HTML file Creative Commons License