GENERAL INFO

Title: 000283227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180344
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: -804.391842908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -5.5708 -0.3951 5.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0832 -122.3689 -116.9110 0.0233 -0.0046 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -804.391826902 Eh
Zero-point correction 0.237049 Eh
Thermal correction to Energy 0.250221 Eh
Thermal correction to Enthalpy 0.251165 Eh
Thermal correction to Gibbs Free Energy 0.196997 Eh
Sum of electronic and zero-point Energies -804.154778 Eh
Sum of electronic and thermal Energies -804.141606 Eh
Sum of electronic and thermal Enthalpies -804.140662 Eh
Sum of electronic and thermal Free Energies -804.194830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.5846 0.0477 5.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0835 -122.0904 -116.9508 0.0004 -0.0054 0.6669

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