GENERAL INFO

Title: 000068071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -878.573521559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0477 -2.2211 0.2588 3.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3463 -127.7947 -107.5882 -7.3381 -0.2405 4.9747

JOB |

Energies

Energy Value Units
SCF Done: -878.573510623 Eh
Zero-point correction 0.233061 Eh
Thermal correction to Energy 0.248895 Eh
Thermal correction to Enthalpy 0.249839 Eh
Thermal correction to Gibbs Free Energy 0.188784 Eh
Sum of electronic and zero-point Energies -878.340450 Eh
Sum of electronic and thermal Energies -878.324616 Eh
Sum of electronic and thermal Enthalpies -878.323672 Eh
Sum of electronic and thermal Free Energies -878.384726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0615 -2.2000 0.3219 3.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5509 -127.5347 -107.8770 -6.8223 -0.0507 5.5195

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