GENERAL INFO

Title: 000179624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -442.981617236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4974 0.8037 -0.0926 0.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9721 -59.3604 -69.4584 -3.3914 2.4680 -2.5766

JOB |

Energies

Energy Value Units
SCF Done: -442.981655917 Eh
Zero-point correction 0.203228 Eh
Thermal correction to Energy 0.214301 Eh
Thermal correction to Enthalpy 0.215246 Eh
Thermal correction to Gibbs Free Energy 0.165881 Eh
Sum of electronic and zero-point Energies -442.778428 Eh
Sum of electronic and thermal Energies -442.767354 Eh
Sum of electronic and thermal Enthalpies -442.766410 Eh
Sum of electronic and thermal Free Energies -442.815774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4999 0.7857 0.1872 0.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7827 -58.9205 -69.9381 -3.8964 1.1585 1.3743

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