GENERAL INFO

Title: 000014611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 2
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: -728.274417364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5425 3.8282 2.4478 4.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3215 -92.2526 -102.5916 7.6913 2.1937 6.9492

JOB |

Energies

Energy Value Units
SCF Done: -728.274392751 Eh
Zero-point correction 0.224159 Eh
Thermal correction to Energy 0.238622 Eh
Thermal correction to Enthalpy 0.239566 Eh
Thermal correction to Gibbs Free Energy 0.179699 Eh
Sum of electronic and zero-point Energies -728.050233 Eh
Sum of electronic and thermal Energies -728.035771 Eh
Sum of electronic and thermal Enthalpies -728.034827 Eh
Sum of electronic and thermal Free Energies -728.094694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3681 4.5609 -0.0720 4.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7950 -88.3201 -106.0437 -8.4288 0.0994 0.4027

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