GENERAL INFO

Title: 000130853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1
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: -673.721755713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2457 1.0710 0.5456 1.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5946 -94.8712 -97.7732 2.9798 -3.5219 -1.1454

JOB |

Energies

Energy Value Units
SCF Done: -673.721769593 Eh
Zero-point correction 0.285507 Eh
Thermal correction to Energy 0.299512 Eh
Thermal correction to Enthalpy 0.300456 Eh
Thermal correction to Gibbs Free Energy 0.244736 Eh
Sum of electronic and zero-point Energies -673.436263 Eh
Sum of electronic and thermal Energies -673.422258 Eh
Sum of electronic and thermal Enthalpies -673.421313 Eh
Sum of electronic and thermal Free Energies -673.477034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2956 -1.0025 0.6413 1.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2068 -95.1565 -98.0492 3.2281 3.2809 0.7421

Report data Creative Commons License
This HTML file Creative Commons License