GENERAL INFO

Title: 000105057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 5
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: -914.487684813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6737 1.3471 0.0000 6.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5152 -103.6023 -109.4000 -10.6891 0.0019 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -914.487687263 Eh
Zero-point correction 0.208860 Eh
Thermal correction to Energy 0.224833 Eh
Thermal correction to Enthalpy 0.225778 Eh
Thermal correction to Gibbs Free Energy 0.164283 Eh
Sum of electronic and zero-point Energies -914.278827 Eh
Sum of electronic and thermal Energies -914.262854 Eh
Sum of electronic and thermal Enthalpies -914.261910 Eh
Sum of electronic and thermal Free Energies -914.323405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6814 -1.3089 0.0000 6.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6682 -103.4967 -109.4000 -10.8433 -0.0021 -0.0001

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