GENERAL INFO

Title: 000026482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16942
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: -596.416033075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1371 -0.6843 -0.9954 1.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5503 -78.0041 -87.7923 0.1418 4.4788 4.0593

JOB |

Energies

Energy Value Units
SCF Done: -596.416035316 Eh
Zero-point correction 0.250632 Eh
Thermal correction to Energy 0.263796 Eh
Thermal correction to Enthalpy 0.264740 Eh
Thermal correction to Gibbs Free Energy 0.209177 Eh
Sum of electronic and zero-point Energies -596.165403 Eh
Sum of electronic and thermal Energies -596.152240 Eh
Sum of electronic and thermal Enthalpies -596.151295 Eh
Sum of electronic and thermal Free Energies -596.206858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1336 0.7158 0.9736 1.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5572 -77.8465 -88.0518 -0.2493 -4.4737 3.6893

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