GENERAL INFO

Title: 000246074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O2
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: -728.225677683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2577 -1.2219 -0.6873 1.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4122 -90.8494 -101.1734 -4.7336 -6.3386 -5.8129

JOB |

Energies

Energy Value Units
SCF Done: -728.225642313 Eh
Zero-point correction 0.222930 Eh
Thermal correction to Energy 0.237853 Eh
Thermal correction to Enthalpy 0.238797 Eh
Thermal correction to Gibbs Free Energy 0.177468 Eh
Sum of electronic and zero-point Energies -728.002713 Eh
Sum of electronic and thermal Energies -727.987790 Eh
Sum of electronic and thermal Enthalpies -727.986845 Eh
Sum of electronic and thermal Free Energies -728.048174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1535 1.1870 0.7741 1.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5782 -90.6090 -102.1284 3.5207 5.8921 -5.5653

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