GENERAL INFO

Title: 000112215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -481.033373670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1922 0.3816 -0.2574 3.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4036 -69.7565 -68.0704 -0.0138 2.1283 -2.6725

JOB |

Energies

Energy Value Units
SCF Done: -481.033377017 Eh
Zero-point correction 0.211266 Eh
Thermal correction to Energy 0.221414 Eh
Thermal correction to Enthalpy 0.222358 Eh
Thermal correction to Gibbs Free Energy 0.174795 Eh
Sum of electronic and zero-point Energies -480.822111 Eh
Sum of electronic and thermal Energies -480.811963 Eh
Sum of electronic and thermal Enthalpies -480.811019 Eh
Sum of electronic and thermal Free Energies -480.858582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1935 -0.3890 -0.2312 3.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9225 -69.2025 -68.6477 -0.2365 -2.1664 2.7991

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