GENERAL INFO

Title: 000296686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189555
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: -804.366938211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5399 -4.0447 -0.0010 6.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3853 -113.4571 -97.9117 -17.5367 -0.0083 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -804.366877893 Eh
Zero-point correction 0.235512 Eh
Thermal correction to Energy 0.249292 Eh
Thermal correction to Enthalpy 0.250237 Eh
Thermal correction to Gibbs Free Energy 0.193829 Eh
Sum of electronic and zero-point Energies -804.131365 Eh
Sum of electronic and thermal Energies -804.117586 Eh
Sum of electronic and thermal Enthalpies -804.116641 Eh
Sum of electronic and thermal Free Energies -804.173049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1351 3.2548 0.0010 6.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4231 -107.9050 -97.9109 15.2833 0.0095 -0.0038

Report data Creative Commons License
This HTML file Creative Commons License