GENERAL INFO

Title: 000077575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58680
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: -596.412171608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4906 0.7188 0.9770 1.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4670 -94.8122 -82.8257 -2.1872 1.8111 -6.8449

JOB |

Energies

Energy Value Units
SCF Done: -596.412217947 Eh
Zero-point correction 0.250772 Eh
Thermal correction to Energy 0.264087 Eh
Thermal correction to Enthalpy 0.265031 Eh
Thermal correction to Gibbs Free Energy 0.209684 Eh
Sum of electronic and zero-point Energies -596.161446 Eh
Sum of electronic and thermal Energies -596.148131 Eh
Sum of electronic and thermal Enthalpies -596.147187 Eh
Sum of electronic and thermal Free Energies -596.202534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5054 -0.6595 1.0105 1.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4743 -93.9989 -83.5643 -2.1100 -1.8047 7.3878

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