GENERAL INFO

Title: 000110943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88746
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: -728.306253527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9427 -5.4401 -0.4128 5.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6018 -102.2674 -102.1124 -8.8083 2.1720 0.0236

JOB |

Energies

Energy Value Units
SCF Done: -728.306261296 Eh
Zero-point correction 0.226425 Eh
Thermal correction to Energy 0.239803 Eh
Thermal correction to Enthalpy 0.240748 Eh
Thermal correction to Gibbs Free Energy 0.184461 Eh
Sum of electronic and zero-point Energies -728.079836 Eh
Sum of electronic and thermal Energies -728.066458 Eh
Sum of electronic and thermal Enthalpies -728.065514 Eh
Sum of electronic and thermal Free Energies -728.121800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8703 -5.4652 -0.1722 5.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7082 -101.8197 -102.1935 -9.0427 2.1407 0.4303

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