GENERAL INFO

Title: 000008361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8772
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: -726.125555967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8746 1.0336 1.2411 3.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4576 -93.2152 -89.3356 5.5308 2.2959 4.6629

JOB |

Energies

Energy Value Units
SCF Done: -726.125578532 Eh
Zero-point correction 0.194464 Eh
Thermal correction to Energy 0.206939 Eh
Thermal correction to Enthalpy 0.207884 Eh
Thermal correction to Gibbs Free Energy 0.154164 Eh
Sum of electronic and zero-point Energies -725.931115 Eh
Sum of electronic and thermal Energies -725.918639 Eh
Sum of electronic and thermal Enthalpies -725.917695 Eh
Sum of electronic and thermal Free Energies -725.971414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8102 -1.7224 -0.0806 3.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2344 -86.3861 -96.3353 4.1045 1.4956 -1.4255

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