GENERAL INFO

Title: 000008651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8563
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: -689.029074285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 -3.3348 0.0206 3.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3252 -96.7862 -90.6757 -0.0539 -0.7402 0.0639

JOB |

Energies

Energy Value Units
SCF Done: -689.029059042 Eh
Zero-point correction 0.196582 Eh
Thermal correction to Energy 0.209633 Eh
Thermal correction to Enthalpy 0.210577 Eh
Thermal correction to Gibbs Free Energy 0.154866 Eh
Sum of electronic and zero-point Energies -688.832477 Eh
Sum of electronic and thermal Energies -688.819426 Eh
Sum of electronic and thermal Enthalpies -688.818482 Eh
Sum of electronic and thermal Free Energies -688.874193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.0060 -3.3350 3.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3395 -90.6620 -97.6288 -0.9447 -0.0059 0.0101

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