GENERAL INFO

Title: 000255587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4
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: -688.271079294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5584 -1.6107 0.7975 2.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6492 -66.1989 -89.6461 -6.6581 4.2827 5.7140

JOB |

Energies

Energy Value Units
SCF Done: -688.271052397 Eh
Zero-point correction 0.201406 Eh
Thermal correction to Energy 0.216164 Eh
Thermal correction to Enthalpy 0.217108 Eh
Thermal correction to Gibbs Free Energy 0.158309 Eh
Sum of electronic and zero-point Energies -688.069646 Eh
Sum of electronic and thermal Energies -688.054888 Eh
Sum of electronic and thermal Enthalpies -688.053944 Eh
Sum of electronic and thermal Free Energies -688.112743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9209 -1.9597 -0.9850 2.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7197 -68.3257 -90.3995 3.8255 3.4634 -3.9563

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