GENERAL INFO

Title: 000139378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -595.223388088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1125 -1.9320 0.3634 1.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8458 -73.7607 -94.2888 -5.1147 1.2428 3.4532

JOB |

Energies

Energy Value Units
SCF Done: -595.223358552 Eh
Zero-point correction 0.227471 Eh
Thermal correction to Energy 0.240386 Eh
Thermal correction to Enthalpy 0.241330 Eh
Thermal correction to Gibbs Free Energy 0.187051 Eh
Sum of electronic and zero-point Energies -594.995887 Eh
Sum of electronic and thermal Energies -594.982973 Eh
Sum of electronic and thermal Enthalpies -594.982028 Eh
Sum of electronic and thermal Free Energies -595.036308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2045 1.8311 0.6947 1.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3703 -73.6544 -95.0151 -4.9282 -1.4159 0.0461

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