GENERAL INFO

Title: 000221517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -674.922075388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5697 0.0057 -0.0073 3.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4576 -102.7876 -98.1087 0.0186 -0.0028 -8.0177

JOB |

Energies

Energy Value Units
SCF Done: -674.922061572 Eh
Zero-point correction 0.305900 Eh
Thermal correction to Energy 0.322022 Eh
Thermal correction to Enthalpy 0.322966 Eh
Thermal correction to Gibbs Free Energy 0.261598 Eh
Sum of electronic and zero-point Energies -674.616162 Eh
Sum of electronic and thermal Energies -674.600040 Eh
Sum of electronic and thermal Enthalpies -674.599096 Eh
Sum of electronic and thermal Free Energies -674.660463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5701 0.0002 0.0025 3.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9438 -94.1828 -106.7135 0.0005 0.0059 -5.5212

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