GENERAL INFO

Title: Figure4_3_CCH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314192
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C10H13N
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: -443.870131309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3293 -1.4230 -0.0405 1.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3352 -60.8067 -69.3031 3.2683 -0.4091 0.4764

JOB |

Energies

Energy Value Units
SCF Done: -443.870131309 Eh
Zero-point correction 0.209967 Eh
Thermal correction to Energy 0.219566 Eh
Thermal correction to Enthalpy 0.220510 Eh
Thermal correction to Gibbs Free Energy 0.174942 Eh
Sum of electronic and zero-point Energies -443.660164 Eh
Sum of electronic and thermal Energies -443.650565 Eh
Sum of electronic and thermal Enthalpies -443.649621 Eh
Sum of electronic and thermal Free Energies -443.695190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3293 -1.4230 -0.0405 1.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3352 -60.8066 -69.3031 3.2683 -0.4091 0.4764

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