GENERAL INFO

Title: 000075149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 6
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: -915.899594111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1661 2.9446 -2.4809 4.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8304 -94.3927 -110.8348 3.9260 1.3757 -1.5332

JOB |

Energies

Energy Value Units
SCF Done: -915.899629764 Eh
Zero-point correction 0.246091 Eh
Thermal correction to Energy 0.262560 Eh
Thermal correction to Enthalpy 0.263504 Eh
Thermal correction to Gibbs Free Energy 0.201908 Eh
Sum of electronic and zero-point Energies -915.653539 Eh
Sum of electronic and thermal Energies -915.637070 Eh
Sum of electronic and thermal Enthalpies -915.636125 Eh
Sum of electronic and thermal Free Energies -915.697722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0942 -3.1221 -2.3208 4.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8860 -94.0233 -111.3940 3.2335 -1.7239 0.2992

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