GENERAL INFO

Title: 000062132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44513
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: -650.931972317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8168 2.1278 1.5137 3.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9983 -95.2097 -86.6827 3.3787 2.2267 -0.4669

JOB |

Energies

Energy Value Units
SCF Done: -650.931981725 Eh
Zero-point correction 0.189703 Eh
Thermal correction to Energy 0.202240 Eh
Thermal correction to Enthalpy 0.203184 Eh
Thermal correction to Gibbs Free Energy 0.149086 Eh
Sum of electronic and zero-point Energies -650.742279 Eh
Sum of electronic and thermal Energies -650.729742 Eh
Sum of electronic and thermal Enthalpies -650.728798 Eh
Sum of electronic and thermal Free Energies -650.782896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9460 -2.3943 -0.5870 3.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5577 -90.1562 -91.0032 5.1905 1.1704 -4.4769

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