GENERAL INFO

Title: 000242473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O
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: -654.343553456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1680 -0.0727 3.4779 3.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6289 -89.3226 -98.8141 -1.0474 -2.5068 -2.9894

JOB |

Energies

Energy Value Units
SCF Done: -654.343472146 Eh
Zero-point correction 0.242422 Eh
Thermal correction to Energy 0.255819 Eh
Thermal correction to Enthalpy 0.256763 Eh
Thermal correction to Gibbs Free Energy 0.200088 Eh
Sum of electronic and zero-point Energies -654.101050 Eh
Sum of electronic and thermal Energies -654.087653 Eh
Sum of electronic and thermal Enthalpies -654.086709 Eh
Sum of electronic and thermal Free Energies -654.143384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5393 -3.3476 0.7947 3.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2364 -97.3526 -88.6564 -4.0762 -0.0138 -0.9356

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