GENERAL INFO

Title: 000108268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -520.253288800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1271 0.4583 -0.7246 0.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4967 -74.2986 -78.7497 3.4026 2.8837 -0.2366

JOB |

Energies

Energy Value Units
SCF Done: -520.253259848 Eh
Zero-point correction 0.240093 Eh
Thermal correction to Energy 0.250918 Eh
Thermal correction to Enthalpy 0.251863 Eh
Thermal correction to Gibbs Free Energy 0.203307 Eh
Sum of electronic and zero-point Energies -520.013167 Eh
Sum of electronic and thermal Energies -520.002342 Eh
Sum of electronic and thermal Enthalpies -520.001397 Eh
Sum of electronic and thermal Free Energies -520.049953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1254 -0.4436 -0.7341 0.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3211 -74.5085 -78.8218 3.4736 -2.7130 0.3665

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