GENERAL INFO

Title: 000155315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -557.190562162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9849 2.0981 0.0545 2.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3847 -78.7337 -85.7781 0.0438 0.0402 0.2749

JOB |

Energies

Energy Value Units
SCF Done: -557.190561559 Eh
Zero-point correction 0.224423 Eh
Thermal correction to Energy 0.235025 Eh
Thermal correction to Enthalpy 0.235969 Eh
Thermal correction to Gibbs Free Energy 0.188177 Eh
Sum of electronic and zero-point Energies -556.966139 Eh
Sum of electronic and thermal Energies -556.955537 Eh
Sum of electronic and thermal Enthalpies -556.954592 Eh
Sum of electronic and thermal Free Energies -557.002385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9832 2.0988 -0.0564 2.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6235 -78.7806 -85.7775 0.2137 0.0098 -0.2810

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