GENERAL INFO

Title: 000136518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -368.066742402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7108 -1.2365 0.0715 1.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4498 -59.7958 -54.8669 3.3076 0.3646 0.0329

JOB |

Energies

Energy Value Units
SCF Done: -368.066777284 Eh
Zero-point correction 0.218608 Eh
Thermal correction to Energy 0.226757 Eh
Thermal correction to Enthalpy 0.227701 Eh
Thermal correction to Gibbs Free Energy 0.186197 Eh
Sum of electronic and zero-point Energies -367.848169 Eh
Sum of electronic and thermal Energies -367.840021 Eh
Sum of electronic and thermal Enthalpies -367.839076 Eh
Sum of electronic and thermal Free Energies -367.880580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6556 1.2686 0.0080 1.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2263 -60.0833 -54.8686 -3.2088 -0.5554 -0.3067

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