GENERAL INFO

Title: 000164634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 1
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: -575.746531227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1112 0.3736 -0.8445 0.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5643 -74.7347 -82.6388 -6.1518 -2.0988 0.5902

JOB |

Energies

Energy Value Units
SCF Done: -575.746505235 Eh
Zero-point correction 0.185084 Eh
Thermal correction to Energy 0.196173 Eh
Thermal correction to Enthalpy 0.197117 Eh
Thermal correction to Gibbs Free Energy 0.145707 Eh
Sum of electronic and zero-point Energies -575.561421 Eh
Sum of electronic and thermal Energies -575.550332 Eh
Sum of electronic and thermal Enthalpies -575.549388 Eh
Sum of electronic and thermal Free Energies -575.600798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0430 -0.2492 0.8949 0.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1117 -75.4082 -82.3895 5.7799 2.3138 -0.3032

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