GENERAL INFO

Title: 000236357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8O2
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: -649.800127345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3064 3.6841 0.0008 5.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5703 -65.7032 -90.3893 -13.7291 -0.0041 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -649.800128195 Eh
Zero-point correction 0.170243 Eh
Thermal correction to Energy 0.180963 Eh
Thermal correction to Enthalpy 0.181907 Eh
Thermal correction to Gibbs Free Energy 0.133963 Eh
Sum of electronic and zero-point Energies -649.629885 Eh
Sum of electronic and thermal Energies -649.619166 Eh
Sum of electronic and thermal Enthalpies -649.618221 Eh
Sum of electronic and thermal Free Energies -649.666165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2001 -3.8049 0.0008 5.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2694 -66.6163 -90.3893 -14.1632 0.0040 0.0016

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