GENERAL INFO

Title: 000028989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2
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: -536.345856411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0502 1.0393 -0.4457 1.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1009 -62.9686 -84.2502 -9.3509 -7.8209 0.6681

JOB |

Energies

Energy Value Units
SCF Done: -536.345853163 Eh
Zero-point correction 0.227723 Eh
Thermal correction to Energy 0.239984 Eh
Thermal correction to Enthalpy 0.240928 Eh
Thermal correction to Gibbs Free Energy 0.188140 Eh
Sum of electronic and zero-point Energies -536.118130 Eh
Sum of electronic and thermal Energies -536.105870 Eh
Sum of electronic and thermal Enthalpies -536.104925 Eh
Sum of electronic and thermal Free Energies -536.157713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1143 1.0678 0.3569 1.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5841 -64.3822 -84.2849 9.1961 -8.3708 -1.7327

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