GENERAL INFO

Title: 000026151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -596.445644095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8425 -0.6565 0.1949 2.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2452 -79.3824 -95.5456 1.0777 0.7325 0.6364

JOB |

Energies

Energy Value Units
SCF Done: -596.445645292 Eh
Zero-point correction 0.248671 Eh
Thermal correction to Energy 0.262939 Eh
Thermal correction to Enthalpy 0.263884 Eh
Thermal correction to Gibbs Free Energy 0.207175 Eh
Sum of electronic and zero-point Energies -596.196974 Eh
Sum of electronic and thermal Energies -596.182706 Eh
Sum of electronic and thermal Enthalpies -596.181762 Eh
Sum of electronic and thermal Free Energies -596.238471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8393 0.6665 0.2072 2.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5393 -79.4716 -95.5439 1.2330 -0.8348 -0.6075

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