GENERAL INFO

Title: Figure6_6_CH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314174
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C15H12CrO5
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95D3
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: -2000.39301379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5124 0.4932 -0.5635 6.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3581 -126.7447 -134.8493 -3.4433 -0.7226 0.5091

JOB |

Energies

Energy Value Units
SCF Done: -2000.39301379 Eh
Zero-point correction 0.237519 Eh
Thermal correction to Energy 0.258411 Eh
Thermal correction to Enthalpy 0.259355 Eh
Thermal correction to Gibbs Free Energy 0.186388 Eh
Sum of electronic and zero-point Energies -2000.155495 Eh
Sum of electronic and thermal Energies -2000.134603 Eh
Sum of electronic and thermal Enthalpies -2000.133659 Eh
Sum of electronic and thermal Free Energies -2000.206626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5124 0.4932 -0.5635 6.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3580 -126.7447 -134.8493 -3.4433 -0.7226 0.5091

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