GENERAL INFO

Title: Figure6_5_CH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314176
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: -2000.34900724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9778 2.1876 0.4462 6.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0846 -128.7414 -132.1172 -0.7698 -0.9063 1.1592

JOB |

Energies

Energy Value Units
SCF Done: -2000.34900724 Eh
Zero-point correction 0.233914 Eh
Thermal correction to Energy 0.255964 Eh
Thermal correction to Enthalpy 0.256908 Eh
Thermal correction to Gibbs Free Energy 0.181772 Eh
Sum of electronic and zero-point Energies -2000.115093 Eh
Sum of electronic and thermal Energies -2000.093043 Eh
Sum of electronic and thermal Enthalpies -2000.092099 Eh
Sum of electronic and thermal Free Energies -2000.167235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9778 2.1877 0.4462 6.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0846 -128.7414 -132.1173 -0.7698 -0.9063 1.1592

Report data Creative Commons License
This HTML file Creative Commons License