GENERAL INFO

Title: 000070260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -327.636423243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -2.4555 -0.0097 2.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2910 -44.8194 -52.5214 -0.0002 0.0004 0.1229

JOB |

Energies

Energy Value Units
SCF Done: -327.636425040 Eh
Zero-point correction 0.163043 Eh
Thermal correction to Energy 0.171943 Eh
Thermal correction to Enthalpy 0.172887 Eh
Thermal correction to Gibbs Free Energy 0.129723 Eh
Sum of electronic and zero-point Energies -327.473382 Eh
Sum of electronic and thermal Energies -327.464482 Eh
Sum of electronic and thermal Enthalpies -327.463538 Eh
Sum of electronic and thermal Free Energies -327.506702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.4555 0.0149 2.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2910 -45.3031 -52.5231 -0.0003 -0.0002 -0.0486

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