GENERAL INFO

Title: 000079984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50942
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: -726.129304529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4042 1.5073 0.4067 1.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4777 -91.2955 -86.8825 2.3552 -3.6694 -6.2184

JOB |

Energies

Energy Value Units
SCF Done: -726.129291243 Eh
Zero-point correction 0.194551 Eh
Thermal correction to Energy 0.207951 Eh
Thermal correction to Enthalpy 0.208895 Eh
Thermal correction to Gibbs Free Energy 0.153117 Eh
Sum of electronic and zero-point Energies -725.934741 Eh
Sum of electronic and thermal Energies -725.921340 Eh
Sum of electronic and thermal Enthalpies -725.920396 Eh
Sum of electronic and thermal Free Energies -725.976175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3843 0.0626 1.5653 1.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6035 -84.3627 -93.6314 4.1678 -1.8046 -4.6927

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