GENERAL INFO

Title: 000146420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -634.508031091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4034 2.0374 -0.0002 2.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4835 -78.0986 -101.0201 0.6830 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -634.508031908 Eh
Zero-point correction 0.256007 Eh
Thermal correction to Energy 0.269153 Eh
Thermal correction to Enthalpy 0.270097 Eh
Thermal correction to Gibbs Free Energy 0.217103 Eh
Sum of electronic and zero-point Energies -634.252025 Eh
Sum of electronic and thermal Energies -634.238879 Eh
Sum of electronic and thermal Enthalpies -634.237935 Eh
Sum of electronic and thermal Free Energies -634.290929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5416 -2.0048 0.0002 2.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3971 -78.3780 -101.0195 -1.2654 -0.0002 -0.0001

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