GENERAL INFO

Title: Figure6_6_N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314179
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C14H11CrNO5
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: -2016.44103223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1716 2.3690 -0.0825 5.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3235 -121.9362 -136.1656 1.0888 -0.8143 0.1753

JOB |

Energies

Energy Value Units
SCF Done: -2016.44103223 Eh
Zero-point correction 0.226134 Eh
Thermal correction to Energy 0.247128 Eh
Thermal correction to Enthalpy 0.248072 Eh
Thermal correction to Gibbs Free Energy 0.174815 Eh
Sum of electronic and zero-point Energies -2016.214898 Eh
Sum of electronic and thermal Energies -2016.193904 Eh
Sum of electronic and thermal Enthalpies -2016.192960 Eh
Sum of electronic and thermal Free Energies -2016.266217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1716 2.3690 -0.0825 5.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3234 -121.9361 -136.1655 1.0888 -0.8143 0.1753

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