GENERAL INFO

Title: 000009236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -328.822566950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5953 -1.1295 -0.4536 1.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1321 -50.2442 -49.9758 -2.2539 -1.4116 -2.4899

JOB |

Energies

Energy Value Units
SCF Done: -328.822622898 Eh
Zero-point correction 0.190987 Eh
Thermal correction to Energy 0.197974 Eh
Thermal correction to Enthalpy 0.198918 Eh
Thermal correction to Gibbs Free Energy 0.159619 Eh
Sum of electronic and zero-point Energies -328.631636 Eh
Sum of electronic and thermal Energies -328.624649 Eh
Sum of electronic and thermal Enthalpies -328.623705 Eh
Sum of electronic and thermal Free Energies -328.663004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1181 -0.9630 -0.9461 1.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6737 -48.9993 -52.7371 -0.7124 -0.5636 -2.7534

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