GENERAL INFO

Title: 000129016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -482.254643507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2039 0.4983 0.5042 0.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6164 -67.9692 -74.0998 2.9957 1.9469 0.5034

JOB |

Energies

Energy Value Units
SCF Done: -482.254603367 Eh
Zero-point correction 0.233396 Eh
Thermal correction to Energy 0.244437 Eh
Thermal correction to Enthalpy 0.245382 Eh
Thermal correction to Gibbs Free Energy 0.197086 Eh
Sum of electronic and zero-point Energies -482.021207 Eh
Sum of electronic and thermal Energies -482.010166 Eh
Sum of electronic and thermal Enthalpies -482.009222 Eh
Sum of electronic and thermal Free Energies -482.057518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1772 -0.5027 0.5097 0.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2639 -68.2260 -74.1382 3.1118 -1.9178 -0.4438

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