GENERAL INFO

Title: 000067250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 5
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: -952.494273892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8601 -3.2552 -0.6876 9.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4765 -117.1315 -113.6757 25.9648 17.2373 4.2551

JOB |

Energies

Energy Value Units
SCF Done: -952.494283639 Eh
Zero-point correction 0.212916 Eh
Thermal correction to Energy 0.229688 Eh
Thermal correction to Enthalpy 0.230633 Eh
Thermal correction to Gibbs Free Energy 0.168556 Eh
Sum of electronic and zero-point Energies -952.281367 Eh
Sum of electronic and thermal Energies -952.264595 Eh
Sum of electronic and thermal Enthalpies -952.263651 Eh
Sum of electronic and thermal Free Energies -952.325727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8473 3.2727 -0.7638 9.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7014 -113.9825 -116.5465 -30.4904 -6.0075 5.6153

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