GENERAL INFO

Title: 000220323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133528
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: -804.418630636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6088 -0.7451 -0.7380 2.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0623 -94.9597 -117.5756 -5.0709 -2.4549 -0.7515

JOB |

Energies

Energy Value Units
SCF Done: -804.418599687 Eh
Zero-point correction 0.237593 Eh
Thermal correction to Energy 0.252464 Eh
Thermal correction to Enthalpy 0.253409 Eh
Thermal correction to Gibbs Free Energy 0.194915 Eh
Sum of electronic and zero-point Energies -804.181007 Eh
Sum of electronic and thermal Energies -804.166135 Eh
Sum of electronic and thermal Enthalpies -804.165191 Eh
Sum of electronic and thermal Free Energies -804.223684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3640 1.3481 0.7073 2.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0967 -97.4321 -117.4548 5.0666 1.4362 -2.6039

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