GENERAL INFO

Title: 000022703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -714.162288666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0970 -0.7900 -0.3115 0.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5179 -100.1312 -111.9780 -0.7256 -0.7428 1.4385

JOB |

Energies

Energy Value Units
SCF Done: -714.162212773 Eh
Zero-point correction 0.333895 Eh
Thermal correction to Energy 0.351296 Eh
Thermal correction to Enthalpy 0.352240 Eh
Thermal correction to Gibbs Free Energy 0.283933 Eh
Sum of electronic and zero-point Energies -713.828318 Eh
Sum of electronic and thermal Energies -713.810917 Eh
Sum of electronic and thermal Enthalpies -713.809972 Eh
Sum of electronic and thermal Free Energies -713.878280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0876 0.8462 -0.0832 0.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5012 -100.2767 -111.8408 -0.9666 0.5143 1.8803

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