GENERAL INFO

Title: 000277787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O3
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: -726.150420508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3826 1.6282 0.4854 2.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1660 -94.3401 -90.4504 -0.3840 0.4204 1.2273

JOB |

Energies

Energy Value Units
SCF Done: -726.150381584 Eh
Zero-point correction 0.195949 Eh
Thermal correction to Energy 0.209120 Eh
Thermal correction to Enthalpy 0.210064 Eh
Thermal correction to Gibbs Free Energy 0.153789 Eh
Sum of electronic and zero-point Energies -725.954432 Eh
Sum of electronic and thermal Energies -725.941262 Eh
Sum of electronic and thermal Enthalpies -725.940318 Eh
Sum of electronic and thermal Free Energies -725.996593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2036 1.8217 0.1750 2.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2174 -93.2224 -91.1477 -2.1978 0.5325 1.6492

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