GENERAL INFO

Title: 000075527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -519.115787796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1550 -0.2275 -0.0354 3.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7132 -68.1266 -83.9798 1.2808 0.2107 -0.9026

JOB |

Energies

Energy Value Units
SCF Done: -519.115788361 Eh
Zero-point correction 0.216401 Eh
Thermal correction to Energy 0.227892 Eh
Thermal correction to Enthalpy 0.228836 Eh
Thermal correction to Gibbs Free Energy 0.178937 Eh
Sum of electronic and zero-point Energies -518.899387 Eh
Sum of electronic and thermal Energies -518.887896 Eh
Sum of electronic and thermal Enthalpies -518.886952 Eh
Sum of electronic and thermal Free Energies -518.936851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1567 -0.2046 0.0198 3.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6995 -68.1008 -84.0349 -1.1116 0.0553 0.0011

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