GENERAL INFO

Title: 000070287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47224
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: -442.961688932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5436 0.5054 0.8294 1.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1149 -69.1280 -65.4197 3.4233 3.0558 -7.5560

JOB |

Energies

Energy Value Units
SCF Done: -442.961657524 Eh
Zero-point correction 0.204363 Eh
Thermal correction to Energy 0.214775 Eh
Thermal correction to Enthalpy 0.215719 Eh
Thermal correction to Gibbs Free Energy 0.168246 Eh
Sum of electronic and zero-point Energies -442.757294 Eh
Sum of electronic and thermal Energies -442.746883 Eh
Sum of electronic and thermal Enthalpies -442.745939 Eh
Sum of electronic and thermal Free Energies -442.793412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5457 -0.4234 0.8725 1.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0894 -67.6984 -66.7703 3.1387 -3.3772 7.7060

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