GENERAL INFO

Title: 000075549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48983
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: -726.131649841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9792 0.8476 2.1891 2.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0936 -93.3796 -88.1448 -5.0896 9.1484 -3.4464

JOB |

Energies

Energy Value Units
SCF Done: -726.131686365 Eh
Zero-point correction 0.194456 Eh
Thermal correction to Energy 0.207017 Eh
Thermal correction to Enthalpy 0.207961 Eh
Thermal correction to Gibbs Free Energy 0.154260 Eh
Sum of electronic and zero-point Energies -725.937230 Eh
Sum of electronic and thermal Energies -725.924670 Eh
Sum of electronic and thermal Enthalpies -725.923726 Eh
Sum of electronic and thermal Free Energies -725.977426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9799 -1.7915 -1.5166 2.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0225 -94.9697 -86.4614 0.2751 -10.4392 0.3147

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