GENERAL INFO

Title: 000138533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72030
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: -520.288549652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7183 2.9554 -2.5422 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8607 -88.9357 -78.0527 -1.6572 4.0698 6.0957

JOB |

Energies

Energy Value Units
SCF Done: -520.288521422 Eh
Zero-point correction 0.235644 Eh
Thermal correction to Energy 0.249020 Eh
Thermal correction to Enthalpy 0.249964 Eh
Thermal correction to Gibbs Free Energy 0.194174 Eh
Sum of electronic and zero-point Energies -520.052877 Eh
Sum of electronic and thermal Energies -520.039502 Eh
Sum of electronic and thermal Enthalpies -520.038557 Eh
Sum of electronic and thermal Free Energies -520.094348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5635 -3.9081 0.3491 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2239 -89.8485 -77.8194 -2.8196 -1.6526 5.9633

Report data Creative Commons License
This HTML file Creative Commons License