GENERAL INFO

Title: 000186636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -649.776328751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7984 -0.5619 0.0003 1.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4920 -92.8615 -87.5273 -9.8501 -0.0027 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -649.776333086 Eh
Zero-point correction 0.168964 Eh
Thermal correction to Energy 0.180038 Eh
Thermal correction to Enthalpy 0.180982 Eh
Thermal correction to Gibbs Free Energy 0.131947 Eh
Sum of electronic and zero-point Energies -649.607370 Eh
Sum of electronic and thermal Energies -649.596295 Eh
Sum of electronic and thermal Enthalpies -649.595351 Eh
Sum of electronic and thermal Free Energies -649.644386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7874 -0.5955 0.0004 1.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8161 -92.4974 -87.5273 -10.1792 -0.0008 0.0001

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