GENERAL INFO

Title: 000007527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4329
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: -328.814955263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4098 -0.0014 -0.0011 1.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0964 -48.2896 -48.2890 -0.0034 -0.0025 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -328.814910371 Eh
Zero-point correction 0.190909 Eh
Thermal correction to Energy 0.197670 Eh
Thermal correction to Enthalpy 0.198614 Eh
Thermal correction to Gibbs Free Energy 0.160082 Eh
Sum of electronic and zero-point Energies -328.624001 Eh
Sum of electronic and thermal Energies -328.617241 Eh
Sum of electronic and thermal Enthalpies -328.616297 Eh
Sum of electronic and thermal Free Energies -328.654828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4097 -0.0075 -0.0002 1.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1370 -48.2898 -48.2890 -0.0366 -0.0021 0.0015

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