GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194803
Program: Gaussian 16 ES64L-G16RevA.03
Author: Deng, Chao
Formula: C10H12NP
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -784.028444291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6407 0.5998 0.0007 2.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4344 -75.0371 -79.8713 -0.6841 0.0006 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -784.028444291 Eh
Zero-point correction 0.194897 Eh
Thermal correction to Energy 0.206467 Eh
Thermal correction to Enthalpy 0.207411 Eh
Thermal correction to Gibbs Free Energy 0.157274 Eh
Sum of electronic and zero-point Energies -783.833548 Eh
Sum of electronic and thermal Energies -783.821977 Eh
Sum of electronic and thermal Enthalpies -783.821033 Eh
Sum of electronic and thermal Free Energies -783.871170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6407 0.5998 0.0007 2.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4344 -75.0371 -79.8713 -0.6841 0.0006 -0.0013

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