GENERAL INFO

Title: 000118784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90234
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: -442.978129893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3117 0.5430 1.3832 1.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4068 -60.5588 -69.2722 0.5921 2.3262 2.8996

JOB |

Energies

Energy Value Units
SCF Done: -442.978074340 Eh
Zero-point correction 0.201606 Eh
Thermal correction to Energy 0.212948 Eh
Thermal correction to Enthalpy 0.213892 Eh
Thermal correction to Gibbs Free Energy 0.164733 Eh
Sum of electronic and zero-point Energies -442.776468 Eh
Sum of electronic and thermal Energies -442.765126 Eh
Sum of electronic and thermal Enthalpies -442.764182 Eh
Sum of electronic and thermal Free Energies -442.813341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4173 0.4418 -1.3916 1.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1296 -60.9698 -69.2140 -0.6264 2.3975 -2.9033

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