GENERAL INFO

Title: 000240502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149589
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: -801.306110029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9658 1.1566 -1.6384 2.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9262 -91.9948 -96.0393 7.9369 -0.6947 -2.1502

JOB |

Energies

Energy Value Units
SCF Done: -801.306097375 Eh
Zero-point correction 0.199549 Eh
Thermal correction to Energy 0.213994 Eh
Thermal correction to Enthalpy 0.214938 Eh
Thermal correction to Gibbs Free Energy 0.155549 Eh
Sum of electronic and zero-point Energies -801.106548 Eh
Sum of electronic and thermal Energies -801.092103 Eh
Sum of electronic and thermal Enthalpies -801.091159 Eh
Sum of electronic and thermal Free Energies -801.150549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0433 -1.9576 0.1864 2.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1173 -91.6529 -96.9331 -6.0096 -4.3440 1.8021

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