GENERAL INFO

Title: 000136041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69953
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: -688.954460885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0027 -3.7023 3.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1372 -76.1072 -104.9381 0.0001 0.0004 -0.0210

JOB |

Energies

Energy Value Units
SCF Done: -688.954460883 Eh
Zero-point correction 0.198745 Eh
Thermal correction to Energy 0.209856 Eh
Thermal correction to Enthalpy 0.210800 Eh
Thermal correction to Gibbs Free Energy 0.161951 Eh
Sum of electronic and zero-point Energies -688.755716 Eh
Sum of electronic and thermal Energies -688.744605 Eh
Sum of electronic and thermal Enthalpies -688.743661 Eh
Sum of electronic and thermal Free Energies -688.792510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.7023 3.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1372 -76.1071 -104.8816 0.0000 0.0000 0.0002

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