GENERAL INFO

Title: 000081754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52755
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: -575.853634052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6284 1.0679 0.0665 1.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7197 -74.2876 -86.8740 0.3951 -0.2089 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -575.853628984 Eh
Zero-point correction 0.188107 Eh
Thermal correction to Energy 0.198762 Eh
Thermal correction to Enthalpy 0.199706 Eh
Thermal correction to Gibbs Free Energy 0.151390 Eh
Sum of electronic and zero-point Energies -575.665522 Eh
Sum of electronic and thermal Energies -575.654867 Eh
Sum of electronic and thermal Enthalpies -575.653923 Eh
Sum of electronic and thermal Free Energies -575.702239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6205 1.0725 0.0654 1.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7985 -74.2621 -86.8729 0.3879 -0.2340 -0.0219

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