GENERAL INFO

Title: 000185585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -727.338472530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5131 -1.4613 -1.6095 2.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1048 -82.1856 -100.0269 4.9918 8.2853 -0.3161

JOB |

Energies

Energy Value Units
SCF Done: -727.338521222 Eh
Zero-point correction 0.217528 Eh
Thermal correction to Energy 0.231480 Eh
Thermal correction to Enthalpy 0.232424 Eh
Thermal correction to Gibbs Free Energy 0.175402 Eh
Sum of electronic and zero-point Energies -727.120993 Eh
Sum of electronic and thermal Energies -727.107041 Eh
Sum of electronic and thermal Enthalpies -727.106097 Eh
Sum of electronic and thermal Free Energies -727.163119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4427 1.5442 -1.5519 2.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5397 -81.1963 -100.6896 5.1727 -7.3399 0.3793

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