GENERAL INFO

Title: 000165870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 3
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: -726.129863539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8897 -1.9049 -0.4084 3.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4303 -95.4049 -95.0672 6.3360 -13.5083 2.4019

JOB |

Energies

Energy Value Units
SCF Done: -726.129857660 Eh
Zero-point correction 0.194923 Eh
Thermal correction to Energy 0.208306 Eh
Thermal correction to Enthalpy 0.209251 Eh
Thermal correction to Gibbs Free Energy 0.154472 Eh
Sum of electronic and zero-point Energies -725.934934 Eh
Sum of electronic and thermal Energies -725.921551 Eh
Sum of electronic and thermal Enthalpies -725.920607 Eh
Sum of electronic and thermal Free Energies -725.975386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8868 -1.4529 1.3040 3.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3172 -98.4569 -93.8185 -11.3851 -5.7705 -1.2302

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