GENERAL INFO

Title: 000025244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17643
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: -482.253310423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7126 1.1276 0.0817 1.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9754 -65.9126 -74.5062 -2.6300 -0.8409 0.6996

JOB |

Energies

Energy Value Units
SCF Done: -482.253303024 Eh
Zero-point correction 0.235467 Eh
Thermal correction to Energy 0.245932 Eh
Thermal correction to Enthalpy 0.246876 Eh
Thermal correction to Gibbs Free Energy 0.200258 Eh
Sum of electronic and zero-point Energies -482.017836 Eh
Sum of electronic and thermal Energies -482.007371 Eh
Sum of electronic and thermal Enthalpies -482.006427 Eh
Sum of electronic and thermal Free Energies -482.053045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7191 -1.1215 0.1054 1.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1131 -66.0198 -74.4767 -2.4755 0.8642 -0.8805

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