GENERAL INFO

Title: 000017198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11887
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: -688.274873937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3818 -0.9047 0.0005 0.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7061 -65.8594 -83.8024 21.8602 0.0002 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -688.274866465 Eh
Zero-point correction 0.201883 Eh
Thermal correction to Energy 0.216448 Eh
Thermal correction to Enthalpy 0.217392 Eh
Thermal correction to Gibbs Free Energy 0.160655 Eh
Sum of electronic and zero-point Energies -688.072984 Eh
Sum of electronic and thermal Energies -688.058419 Eh
Sum of electronic and thermal Enthalpies -688.057475 Eh
Sum of electronic and thermal Free Energies -688.114211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0368 0.9816 0.0004 0.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3413 -83.2129 -83.8020 23.9114 0.0007 0.0027

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