GENERAL INFO

Title: 000050473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32858
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: -673.729322737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4111 -0.6170 0.4017 0.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0412 -102.6526 -98.2870 4.4545 1.0742 -2.9264

JOB |

Energies

Energy Value Units
SCF Done: -673.729357192 Eh
Zero-point correction 0.285423 Eh
Thermal correction to Energy 0.299751 Eh
Thermal correction to Enthalpy 0.300695 Eh
Thermal correction to Gibbs Free Energy 0.244033 Eh
Sum of electronic and zero-point Energies -673.443934 Eh
Sum of electronic and thermal Energies -673.429606 Eh
Sum of electronic and thermal Enthalpies -673.428662 Eh
Sum of electronic and thermal Free Energies -673.485324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3714 0.6977 0.2930 0.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4177 -100.9589 -99.6179 4.5664 -1.7719 3.5614

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