GENERAL INFO

Title: 000147417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78043
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: -729.298498530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6810 -3.6813 -0.0009 3.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8169 -99.3940 -108.3715 12.2163 0.0030 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -729.298509283 Eh
Zero-point correction 0.235328 Eh
Thermal correction to Energy 0.248360 Eh
Thermal correction to Enthalpy 0.249305 Eh
Thermal correction to Gibbs Free Energy 0.195650 Eh
Sum of electronic and zero-point Energies -729.063182 Eh
Sum of electronic and thermal Energies -729.050149 Eh
Sum of electronic and thermal Enthalpies -729.049205 Eh
Sum of electronic and thermal Free Energies -729.102859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7015 -3.6774 0.0009 3.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8662 -99.2454 -108.3717 -12.0579 0.0030 0.0029

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