GENERAL INFO

Title: 000144939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79689
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: -328.775927187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4024 -0.0999 0.8229 1.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0846 -48.1455 -52.3191 0.5200 0.1851 0.2068

JOB |

Energies

Energy Value Units
SCF Done: -328.775924879 Eh
Zero-point correction 0.184434 Eh
Thermal correction to Energy 0.193162 Eh
Thermal correction to Enthalpy 0.194106 Eh
Thermal correction to Gibbs Free Energy 0.151029 Eh
Sum of electronic and zero-point Energies -328.591491 Eh
Sum of electronic and thermal Energies -328.582763 Eh
Sum of electronic and thermal Enthalpies -328.581819 Eh
Sum of electronic and thermal Free Energies -328.624896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3909 0.0858 0.8439 1.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0060 -48.1387 -52.3350 0.5382 -0.2676 -0.1943

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