GENERAL INFO

Title: Figure6_2_N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314183
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: -2016.41478606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5296 3.9756 -0.5575 16.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2757 -125.7757 -138.0070 7.5143 2.3958 -3.5872

JOB |

Energies

Energy Value Units
SCF Done: -2016.41478606 Eh
Zero-point correction 0.223223 Eh
Thermal correction to Energy 0.245508 Eh
Thermal correction to Enthalpy 0.246452 Eh
Thermal correction to Gibbs Free Energy 0.169718 Eh
Sum of electronic and zero-point Energies -2016.191563 Eh
Sum of electronic and thermal Energies -2016.169278 Eh
Sum of electronic and thermal Enthalpies -2016.168334 Eh
Sum of electronic and thermal Free Energies -2016.245068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5296 3.9756 -0.5575 16.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2757 -125.7757 -138.0070 7.5143 2.3957 -3.5872

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