GENERAL INFO

Title: 000296152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186456
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: -879.546366324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9157 2.5452 2.3862 3.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0794 -103.9261 -127.6369 17.0464 -9.2417 -3.6420

JOB |

Energies

Energy Value Units
SCF Done: -879.546383103 Eh
Zero-point correction 0.240253 Eh
Thermal correction to Energy 0.256500 Eh
Thermal correction to Enthalpy 0.257445 Eh
Thermal correction to Gibbs Free Energy 0.195877 Eh
Sum of electronic and zero-point Energies -879.306130 Eh
Sum of electronic and thermal Energies -879.289883 Eh
Sum of electronic and thermal Enthalpies -879.288939 Eh
Sum of electronic and thermal Free Energies -879.350506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2884 3.2515 0.1820 3.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1274 -121.6913 -114.0734 -0.4909 -16.4485 9.0578

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