GENERAL INFO

Title: 000070352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -577.016992889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8912 1.2498 -0.0675 1.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2010 -79.2831 -80.0479 2.1938 -0.0902 -0.0931

JOB |

Energies

Energy Value Units
SCF Done: -577.016991907 Eh
Zero-point correction 0.209869 Eh
Thermal correction to Energy 0.220598 Eh
Thermal correction to Enthalpy 0.221542 Eh
Thermal correction to Gibbs Free Energy 0.172108 Eh
Sum of electronic and zero-point Energies -576.807123 Eh
Sum of electronic and thermal Energies -576.796394 Eh
Sum of electronic and thermal Enthalpies -576.795449 Eh
Sum of electronic and thermal Free Energies -576.844884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8724 -1.2643 0.0283 1.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1269 -79.3940 -80.0576 2.0846 -0.0831 0.0357

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