GENERAL INFO

Title: 000144859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79742
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: -442.950629912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4713 0.0619 -1.1671 1.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3918 -59.9097 -70.2994 0.0565 1.4984 -0.2178

JOB |

Energies

Energy Value Units
SCF Done: -442.950623276 Eh
Zero-point correction 0.202363 Eh
Thermal correction to Energy 0.213132 Eh
Thermal correction to Enthalpy 0.214077 Eh
Thermal correction to Gibbs Free Energy 0.166549 Eh
Sum of electronic and zero-point Energies -442.748260 Eh
Sum of electronic and thermal Energies -442.737491 Eh
Sum of electronic and thermal Enthalpies -442.736547 Eh
Sum of electronic and thermal Free Energies -442.784074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4916 -0.0013 1.1431 1.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5644 -59.9037 -70.4281 0.0018 -1.2111 0.0010

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