GENERAL INFO

Title: 000161195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 2
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: -689.026254426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7151 -2.4147 -1.9378 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5341 -99.2297 -96.4177 -11.3646 1.1701 6.1422

JOB |

Energies

Energy Value Units
SCF Done: -689.026245576 Eh
Zero-point correction 0.196193 Eh
Thermal correction to Energy 0.209292 Eh
Thermal correction to Enthalpy 0.210236 Eh
Thermal correction to Gibbs Free Energy 0.155287 Eh
Sum of electronic and zero-point Energies -688.830053 Eh
Sum of electronic and thermal Energies -688.816954 Eh
Sum of electronic and thermal Enthalpies -688.816010 Eh
Sum of electronic and thermal Free Energies -688.870959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4285 -0.5942 3.0923 3.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2678 -105.5482 -92.8849 6.0828 -4.9880 1.8105

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