GENERAL INFO

Title: Figure6_1_N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314185
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: -2016.38716925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1451 0.4236 -1.6085 5.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2724 -122.1435 -133.9995 4.3171 -5.3222 0.6264

JOB |

Energies

Energy Value Units
SCF Done: -2016.38716925 Eh
Zero-point correction 0.221933 Eh
Thermal correction to Energy 0.245561 Eh
Thermal correction to Enthalpy 0.246505 Eh
Thermal correction to Gibbs Free Energy 0.166060 Eh
Sum of electronic and zero-point Energies -2016.165236 Eh
Sum of electronic and thermal Energies -2016.141608 Eh
Sum of electronic and thermal Enthalpies -2016.140664 Eh
Sum of electronic and thermal Free Energies -2016.221110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1451 0.4236 -1.6085 5.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2724 -122.1435 -133.9995 4.3171 -5.3221 0.6264

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