GENERAL INFO

Title: 000019539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15462
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: -726.136631089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3774 2.8890 0.7728 3.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4438 -95.4884 -90.1054 -4.3104 -1.4939 2.3254

JOB |

Energies

Energy Value Units
SCF Done: -726.136631146 Eh
Zero-point correction 0.195122 Eh
Thermal correction to Energy 0.208321 Eh
Thermal correction to Enthalpy 0.209265 Eh
Thermal correction to Gibbs Free Energy 0.153402 Eh
Sum of electronic and zero-point Energies -725.941509 Eh
Sum of electronic and thermal Energies -725.928310 Eh
Sum of electronic and thermal Enthalpies -725.927366 Eh
Sum of electronic and thermal Free Energies -725.983229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4165 2.9685 -0.1444 3.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3426 -93.6419 -91.8568 -4.4986 -0.5618 3.5221

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