GENERAL INFO

Title: 000296670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.587744633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0552 -4.3719 0.5340 4.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3085 -127.4585 -107.9950 0.1442 -3.4626 2.9895

JOB |

Energies

Energy Value Units
SCF Done: -805.587754595 Eh
Zero-point correction 0.259611 Eh
Thermal correction to Energy 0.275033 Eh
Thermal correction to Enthalpy 0.275977 Eh
Thermal correction to Gibbs Free Energy 0.214961 Eh
Sum of electronic and zero-point Energies -805.328144 Eh
Sum of electronic and thermal Energies -805.312721 Eh
Sum of electronic and thermal Enthalpies -805.311777 Eh
Sum of electronic and thermal Free Energies -805.372793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0323 -4.3945 -0.2980 4.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2745 -127.4643 -107.7570 -0.0611 -3.3429 -1.9124

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