GENERAL INFO

Title: 000015682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -803.420131677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3532 -1.5145 0.2094 4.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8790 -101.5725 -111.1625 21.9605 -0.9255 -1.0648

JOB |

Energies

Energy Value Units
SCF Done: -803.420123378 Eh
Zero-point correction 0.227480 Eh
Thermal correction to Energy 0.243309 Eh
Thermal correction to Enthalpy 0.244253 Eh
Thermal correction to Gibbs Free Energy 0.181184 Eh
Sum of electronic and zero-point Energies -803.192644 Eh
Sum of electronic and thermal Energies -803.176815 Eh
Sum of electronic and thermal Enthalpies -803.175871 Eh
Sum of electronic and thermal Free Energies -803.238940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3488 -1.5410 0.0379 4.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5959 -101.5478 -111.2842 21.9099 0.9282 -0.4541

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