GENERAL INFO

Title: 000023640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15957
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: -673.680118187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2142 -0.1238 0.9665 1.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8169 -90.0405 -100.2686 5.8012 9.8307 -3.6412

JOB |

Energies

Energy Value Units
SCF Done: -673.680125196 Eh
Zero-point correction 0.284430 Eh
Thermal correction to Energy 0.298955 Eh
Thermal correction to Enthalpy 0.299899 Eh
Thermal correction to Gibbs Free Energy 0.241499 Eh
Sum of electronic and zero-point Energies -673.395696 Eh
Sum of electronic and thermal Energies -673.381171 Eh
Sum of electronic and thermal Enthalpies -673.380226 Eh
Sum of electronic and thermal Free Energies -673.438626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1927 0.0658 -0.9982 1.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7233 -90.6305 -100.7559 -6.2240 -9.6939 -4.1942

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