GENERAL INFO

Title: 000137076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71286
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: -327.635122681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4354 1.0167 0.1914 1.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2887 -44.9369 -52.8330 3.5346 2.0492 -1.0689

JOB |

Energies

Energy Value Units
SCF Done: -327.635151993 Eh
Zero-point correction 0.164664 Eh
Thermal correction to Energy 0.172968 Eh
Thermal correction to Enthalpy 0.173912 Eh
Thermal correction to Gibbs Free Energy 0.131185 Eh
Sum of electronic and zero-point Energies -327.470488 Eh
Sum of electronic and thermal Energies -327.462184 Eh
Sum of electronic and thermal Enthalpies -327.461240 Eh
Sum of electronic and thermal Free Energies -327.503967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4721 -0.8625 -0.4686 1.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6531 -45.2605 -52.8317 -2.6780 -2.9167 1.2315

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