GENERAL INFO

Title: 000012854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -651.004118820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6026 2.0172 -0.0007 2.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8607 -89.2980 -83.2429 4.1926 -0.0017 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -651.004116691 Eh
Zero-point correction 0.191482 Eh
Thermal correction to Energy 0.202824 Eh
Thermal correction to Enthalpy 0.203768 Eh
Thermal correction to Gibbs Free Energy 0.153242 Eh
Sum of electronic and zero-point Energies -650.812634 Eh
Sum of electronic and thermal Energies -650.801293 Eh
Sum of electronic and thermal Enthalpies -650.800349 Eh
Sum of electronic and thermal Free Energies -650.850875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6092 2.0152 -0.0007 2.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7848 -89.1777 -83.2429 4.0672 -0.0018 0.0079

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