GENERAL INFO

Title: 000059342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37753
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: -520.263208986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5796 -0.1862 0.8090 1.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7104 -71.5090 -81.0529 -0.1955 -3.0338 1.2789

JOB |

Energies

Energy Value Units
SCF Done: -520.263203951 Eh
Zero-point correction 0.239121 Eh
Thermal correction to Energy 0.250242 Eh
Thermal correction to Enthalpy 0.251187 Eh
Thermal correction to Gibbs Free Energy 0.202112 Eh
Sum of electronic and zero-point Energies -520.024083 Eh
Sum of electronic and thermal Energies -520.012962 Eh
Sum of electronic and thermal Enthalpies -520.012017 Eh
Sum of electronic and thermal Free Energies -520.061092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5838 0.1702 0.8096 1.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8210 -71.4666 -81.1573 -0.2904 2.8837 -1.0990

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