GENERAL INFO

Title: 000055258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37185
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: -575.850471586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6759 0.3696 -0.0003 4.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6188 -67.5129 -83.9927 -6.1784 0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -575.850470130 Eh
Zero-point correction 0.188456 Eh
Thermal correction to Energy 0.198945 Eh
Thermal correction to Enthalpy 0.199890 Eh
Thermal correction to Gibbs Free Energy 0.152151 Eh
Sum of electronic and zero-point Energies -575.662014 Eh
Sum of electronic and thermal Energies -575.651525 Eh
Sum of electronic and thermal Enthalpies -575.650580 Eh
Sum of electronic and thermal Free Energies -575.698319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6600 -0.5321 0.0003 4.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9433 -67.9360 -83.9924 6.8904 -0.0006 0.0003

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