GENERAL INFO

Title: 000268725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O4
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: -839.359962912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4541 -1.5293 -2.6778 3.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8128 -102.6588 -104.1095 5.4884 -1.5504 -1.2787

JOB |

Energies

Energy Value Units
SCF Done: -839.360020319 Eh
Zero-point correction 0.205066 Eh
Thermal correction to Energy 0.219762 Eh
Thermal correction to Enthalpy 0.220707 Eh
Thermal correction to Gibbs Free Energy 0.162279 Eh
Sum of electronic and zero-point Energies -839.154955 Eh
Sum of electronic and thermal Energies -839.140258 Eh
Sum of electronic and thermal Enthalpies -839.139314 Eh
Sum of electronic and thermal Free Energies -839.197742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5182 -1.8968 2.3647 3.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4962 -103.2380 -104.2841 -4.7532 -0.8751 1.2581

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