GENERAL INFO

Title: 000157968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -672.574214344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7746 2.2528 0.0002 2.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2540 -90.5102 -105.2502 -0.6948 -0.0022 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -672.574241383 Eh
Zero-point correction 0.261125 Eh
Thermal correction to Energy 0.275712 Eh
Thermal correction to Enthalpy 0.276656 Eh
Thermal correction to Gibbs Free Energy 0.220184 Eh
Sum of electronic and zero-point Energies -672.313117 Eh
Sum of electronic and thermal Energies -672.298529 Eh
Sum of electronic and thermal Enthalpies -672.297585 Eh
Sum of electronic and thermal Free Energies -672.354057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6610 2.2888 0.0002 2.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4138 -90.6458 -105.2518 -0.9468 -0.0021 0.0014

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