GENERAL INFO

Title: 000011420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -326.446210875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9131 2.3734 -0.0001 2.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1955 -48.8086 -50.4494 -1.6825 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -326.446210895 Eh
Zero-point correction 0.141233 Eh
Thermal correction to Energy 0.148870 Eh
Thermal correction to Enthalpy 0.149815 Eh
Thermal correction to Gibbs Free Energy 0.109455 Eh
Sum of electronic and zero-point Energies -326.304978 Eh
Sum of electronic and thermal Energies -326.297341 Eh
Sum of electronic and thermal Enthalpies -326.296396 Eh
Sum of electronic and thermal Free Energies -326.336756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8754 2.3876 0.0001 2.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3229 -48.9440 -50.4494 1.8202 -0.0003 -0.0003

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