GENERAL INFO

Title: tea_cat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97363
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C6H14N
Calculation type: Geometry optimization Minimum
Method(s): b3lyp
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -291.668592125 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6091 -4.6218 1.1003 5.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9415 -26.8307 -33.1913 -2.9358 0.6798 0.5773

JOB |

Energies

Energy Value Units
SCF Done: -291.668592125 Eh
Zero-point correction 0.194728 Eh
Thermal correction to Energy 0.203994 Eh
Thermal correction to Enthalpy 0.204938 Eh
Thermal correction to Gibbs Free Energy 0.161030 Eh
Sum of electronic and zero-point Energies -291.473864 Eh
Sum of electronic and thermal Energies -291.464598 Eh
Sum of electronic and thermal Enthalpies -291.463654 Eh
Sum of electronic and thermal Free Energies -291.507562 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6091 -4.6218 1.1003 5.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9415 -26.8307 -33.1913 -2.9358 0.6798 0.5773

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