GENERAL INFO

Title: 000220846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N
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: -557.163090042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9861 0.0008 0.5624 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7901 -70.6197 -88.2839 0.0122 -0.3247 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -557.163089214 Eh
Zero-point correction 0.222531 Eh
Thermal correction to Energy 0.234320 Eh
Thermal correction to Enthalpy 0.235264 Eh
Thermal correction to Gibbs Free Energy 0.182095 Eh
Sum of electronic and zero-point Energies -556.940558 Eh
Sum of electronic and thermal Energies -556.928769 Eh
Sum of electronic and thermal Enthalpies -556.927825 Eh
Sum of electronic and thermal Free Energies -556.980994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9890 -0.0004 0.5468 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8299 -70.6197 -88.2900 -0.0021 -0.3688 0.0007

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