GENERAL INFO

Title: Figure6_5_N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314181
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: -2016.37922650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9351 2.5960 0.0460 4.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5870 -125.6536 -131.8767 0.4095 1.5681 -1.4381

JOB |

Energies

Energy Value Units
SCF Done: -2016.37922650 Eh
Zero-point correction 0.222040 Eh
Thermal correction to Energy 0.244024 Eh
Thermal correction to Enthalpy 0.244968 Eh
Thermal correction to Gibbs Free Energy 0.169372 Eh
Sum of electronic and zero-point Energies -2016.157186 Eh
Sum of electronic and thermal Energies -2016.135203 Eh
Sum of electronic and thermal Enthalpies -2016.134258 Eh
Sum of electronic and thermal Free Energies -2016.209855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9351 2.5960 0.0461 4.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5870 -125.6535 -131.8766 0.4095 1.5681 -1.4381

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