GENERAL INFO

Title: 000132415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74746
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: -952.573887126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2446 -2.9885 -0.0444 4.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8556 -135.5440 -116.3650 -16.0561 -3.1521 -0.8020

JOB |

Energies

Energy Value Units
SCF Done: -952.573891061 Eh
Zero-point correction 0.215437 Eh
Thermal correction to Energy 0.231536 Eh
Thermal correction to Enthalpy 0.232481 Eh
Thermal correction to Gibbs Free Energy 0.171529 Eh
Sum of electronic and zero-point Energies -952.358454 Eh
Sum of electronic and thermal Energies -952.342355 Eh
Sum of electronic and thermal Enthalpies -952.341410 Eh
Sum of electronic and thermal Free Energies -952.402362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4637 -2.7321 -0.0090 4.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2079 -133.2740 -116.4675 -20.5056 -0.0119 -0.0208

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