GENERAL INFO

Title: Figure6_1_CH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314178
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: -2000.34575508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8000 0.6177 -0.4885 4.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7463 -124.5308 -132.5265 2.1811 2.8959 -0.2133

JOB |

Energies

Energy Value Units
SCF Done: -2000.34575508 Eh
Zero-point correction 0.232693 Eh
Thermal correction to Energy 0.256581 Eh
Thermal correction to Enthalpy 0.257525 Eh
Thermal correction to Gibbs Free Energy 0.176806 Eh
Sum of electronic and zero-point Energies -2000.113062 Eh
Sum of electronic and thermal Energies -2000.089174 Eh
Sum of electronic and thermal Enthalpies -2000.088230 Eh
Sum of electronic and thermal Free Energies -2000.168949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8000 0.6177 -0.4885 4.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7463 -124.5308 -132.5265 2.1811 2.8959 -0.2133

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