GENERAL INFO

Title: 000289739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O4
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: -801.277160914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7068 -0.5827 1.2334 2.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0742 -96.6316 -97.9627 14.2755 4.0436 1.0053

JOB |

Energies

Energy Value Units
SCF Done: -801.277153606 Eh
Zero-point correction 0.198612 Eh
Thermal correction to Energy 0.213250 Eh
Thermal correction to Enthalpy 0.214194 Eh
Thermal correction to Gibbs Free Energy 0.156795 Eh
Sum of electronic and zero-point Energies -801.078542 Eh
Sum of electronic and thermal Energies -801.063904 Eh
Sum of electronic and thermal Enthalpies -801.062960 Eh
Sum of electronic and thermal Free Energies -801.120358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7191 0.3242 1.3095 2.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9280 -98.3832 -99.0497 12.1293 -3.2847 0.4977

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