GENERAL INFO

Title: 000296687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O3
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: -879.498659341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9893 -0.1498 1.0062 7.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5350 -103.7418 -110.1345 1.6944 -0.8382 -6.0591

JOB |

Energies

Energy Value Units
SCF Done: -879.498633514 Eh
Zero-point correction 0.240172 Eh
Thermal correction to Energy 0.255901 Eh
Thermal correction to Enthalpy 0.256845 Eh
Thermal correction to Gibbs Free Energy 0.195974 Eh
Sum of electronic and zero-point Energies -879.258462 Eh
Sum of electronic and thermal Energies -879.242732 Eh
Sum of electronic and thermal Enthalpies -879.241788 Eh
Sum of electronic and thermal Free Energies -879.302659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7449 1.7841 1.0993 7.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7017 -101.4073 -113.0721 -4.6840 -0.9693 3.0270

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