GENERAL INFO

Title: 000211126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126561
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: -728.299606251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1690 4.6612 2.3155 5.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7426 -108.9247 -96.9170 -6.5350 -2.8401 -6.7083

JOB |

Energies

Energy Value Units
SCF Done: -728.299637107 Eh
Zero-point correction 0.226519 Eh
Thermal correction to Energy 0.239688 Eh
Thermal correction to Enthalpy 0.240632 Eh
Thermal correction to Gibbs Free Energy 0.185671 Eh
Sum of electronic and zero-point Energies -728.073118 Eh
Sum of electronic and thermal Energies -728.059950 Eh
Sum of electronic and thermal Enthalpies -728.059005 Eh
Sum of electronic and thermal Free Energies -728.113966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4578 -5.0570 -1.1541 5.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4812 -112.7733 -94.1518 3.3390 1.4792 -2.6446

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