GENERAL INFO

Title: 000099746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 1
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: -729.178194257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1803 -4.1321 0.3885 4.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5170 -101.6367 -111.6569 0.9818 -0.2310 -0.6297

JOB |

Energies

Energy Value Units
SCF Done: -729.178188185 Eh
Zero-point correction 0.230155 Eh
Thermal correction to Energy 0.245649 Eh
Thermal correction to Enthalpy 0.246593 Eh
Thermal correction to Gibbs Free Energy 0.183581 Eh
Sum of electronic and zero-point Energies -728.948033 Eh
Sum of electronic and thermal Energies -728.932539 Eh
Sum of electronic and thermal Enthalpies -728.931595 Eh
Sum of electronic and thermal Free Energies -728.994608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1799 4.1504 0.0137 4.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5066 -101.7684 -111.6874 1.1091 0.1014 -0.0885

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