GENERAL INFO

Title: 000286605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N
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: -712.970062573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0563 0.8130 0.4027 1.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2568 -107.5993 -101.1333 -0.7221 -2.2582 -4.4661

JOB |

Energies

Energy Value Units
SCF Done: -712.970058035 Eh
Zero-point correction 0.314381 Eh
Thermal correction to Energy 0.329449 Eh
Thermal correction to Enthalpy 0.330394 Eh
Thermal correction to Gibbs Free Energy 0.271406 Eh
Sum of electronic and zero-point Energies -712.655677 Eh
Sum of electronic and thermal Energies -712.640609 Eh
Sum of electronic and thermal Enthalpies -712.639664 Eh
Sum of electronic and thermal Free Energies -712.698652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0771 0.4802 0.7406 1.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0845 -101.7853 -107.2464 0.7824 -2.0989 -4.8796

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