GENERAL INFO

Title: 000263276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O2
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: -804.429109923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3201 0.8696 -0.8386 1.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8301 -98.6374 -108.2325 1.3747 2.2500 0.1856

JOB |

Energies

Energy Value Units
SCF Done: -804.429181675 Eh
Zero-point correction 0.237622 Eh
Thermal correction to Energy 0.252445 Eh
Thermal correction to Enthalpy 0.253389 Eh
Thermal correction to Gibbs Free Energy 0.194346 Eh
Sum of electronic and zero-point Energies -804.191560 Eh
Sum of electronic and thermal Energies -804.176737 Eh
Sum of electronic and thermal Enthalpies -804.175792 Eh
Sum of electronic and thermal Free Energies -804.234836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1836 1.1199 0.7375 1.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0714 -98.5900 -108.0430 -1.5384 1.6628 -1.8153

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