GENERAL INFO

Title: 000144428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77223
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: -673.705882629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4137 0.0001 -0.6767 2.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1213 -89.7121 -101.9064 0.0043 9.6203 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -673.705947710 Eh
Zero-point correction 0.284141 Eh
Thermal correction to Energy 0.297321 Eh
Thermal correction to Enthalpy 0.298266 Eh
Thermal correction to Gibbs Free Energy 0.245615 Eh
Sum of electronic and zero-point Energies -673.421807 Eh
Sum of electronic and thermal Energies -673.408626 Eh
Sum of electronic and thermal Enthalpies -673.407682 Eh
Sum of electronic and thermal Free Energies -673.460332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4729 -0.0004 0.4046 2.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3301 -89.7104 -103.9993 -0.0021 9.0420 -0.0001

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