GENERAL INFO

Title: 000032719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19367
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: -672.526023094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4757 1.2946 1.1231 2.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9296 -94.6647 -97.2179 4.3013 -1.4214 -7.2649

JOB |

Energies

Energy Value Units
SCF Done: -672.526048572 Eh
Zero-point correction 0.262894 Eh
Thermal correction to Energy 0.276459 Eh
Thermal correction to Enthalpy 0.277403 Eh
Thermal correction to Gibbs Free Energy 0.221038 Eh
Sum of electronic and zero-point Energies -672.263154 Eh
Sum of electronic and thermal Energies -672.249589 Eh
Sum of electronic and thermal Enthalpies -672.248645 Eh
Sum of electronic and thermal Free Energies -672.305011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2051 1.7172 0.8449 2.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8007 -98.1513 -95.8669 3.6898 -3.1964 -6.4657

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