GENERAL INFO

Title: 000179558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -557.545824683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6304 -0.0005 -1.0320 9.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2550 -62.0935 -74.8348 -0.0014 -5.8365 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -557.545823596 Eh
Zero-point correction 0.235206 Eh
Thermal correction to Energy 0.246660 Eh
Thermal correction to Enthalpy 0.247604 Eh
Thermal correction to Gibbs Free Energy 0.196172 Eh
Sum of electronic and zero-point Energies -557.310617 Eh
Sum of electronic and thermal Energies -557.299163 Eh
Sum of electronic and thermal Enthalpies -557.298219 Eh
Sum of electronic and thermal Free Energies -557.349652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1923 -0.0005 -0.7995 9.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8465 -62.0936 -75.0504 -0.0015 -4.7606 0.0001

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