GENERAL INFO

Title: 000132904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -801.261387327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7231 2.5372 -0.0002 5.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2437 -93.8342 -100.1233 -1.4836 0.0017 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -801.261414423 Eh
Zero-point correction 0.197791 Eh
Thermal correction to Energy 0.211587 Eh
Thermal correction to Enthalpy 0.212532 Eh
Thermal correction to Gibbs Free Energy 0.157440 Eh
Sum of electronic and zero-point Energies -801.063623 Eh
Sum of electronic and thermal Energies -801.049827 Eh
Sum of electronic and thermal Enthalpies -801.048883 Eh
Sum of electronic and thermal Free Energies -801.103974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7849 -2.4191 0.0002 5.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2399 -93.6541 -100.1238 1.9298 -0.0029 0.0042

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