GENERAL INFO

Title: 000005161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2889
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: -914.489279451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3176 1.0362 0.7007 1.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7064 -101.3489 -105.6024 3.5623 5.6859 -4.9594

JOB |

Energies

Energy Value Units
SCF Done: -914.489274392 Eh
Zero-point correction 0.207744 Eh
Thermal correction to Energy 0.224066 Eh
Thermal correction to Enthalpy 0.225010 Eh
Thermal correction to Gibbs Free Energy 0.161992 Eh
Sum of electronic and zero-point Energies -914.281531 Eh
Sum of electronic and thermal Energies -914.265209 Eh
Sum of electronic and thermal Enthalpies -914.264265 Eh
Sum of electronic and thermal Free Energies -914.327283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2608 -0.3599 -1.2571 1.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2601 -98.1855 -109.1116 0.8822 -4.9719 1.1786

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