GENERAL INFO

Title: 000107207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85408
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: -482.246193331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6116 -0.7643 -0.4137 1.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9075 -71.3786 -72.1326 -2.6056 -1.7616 2.2300

JOB |

Energies

Energy Value Units
SCF Done: -482.246125585 Eh
Zero-point correction 0.235205 Eh
Thermal correction to Energy 0.245613 Eh
Thermal correction to Enthalpy 0.246558 Eh
Thermal correction to Gibbs Free Energy 0.198713 Eh
Sum of electronic and zero-point Energies -482.010921 Eh
Sum of electronic and thermal Energies -482.000512 Eh
Sum of electronic and thermal Enthalpies -481.999568 Eh
Sum of electronic and thermal Free Energies -482.047412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6148 0.5577 -0.6632 1.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0484 -71.2557 -72.2948 2.1227 -2.1390 -2.1674

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