GENERAL INFO

Title: 000138588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71977
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: -689.000478865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 -0.1813 0.0249 0.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5409 -82.7700 -99.4448 -3.7605 -0.2513 0.7310

JOB |

Energies

Energy Value Units
SCF Done: -689.000475272 Eh
Zero-point correction 0.197247 Eh
Thermal correction to Energy 0.209506 Eh
Thermal correction to Enthalpy 0.210450 Eh
Thermal correction to Gibbs Free Energy 0.156746 Eh
Sum of electronic and zero-point Energies -688.803229 Eh
Sum of electronic and thermal Energies -688.790970 Eh
Sum of electronic and thermal Enthalpies -688.790025 Eh
Sum of electronic and thermal Free Energies -688.843729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 -0.1793 -0.0357 0.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5118 -82.7679 -99.4723 3.7338 0.0598 0.2985

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