GENERAL INFO

Title: 000114554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108904
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: -368.075996848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4329 1.1041 0.4974 2.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8582 -57.1709 -56.3205 4.7158 2.1056 -0.0306

JOB |

Energies

Energy Value Units
SCF Done: -368.075995173 Eh
Zero-point correction 0.215301 Eh
Thermal correction to Energy 0.224914 Eh
Thermal correction to Enthalpy 0.225858 Eh
Thermal correction to Gibbs Free Energy 0.181350 Eh
Sum of electronic and zero-point Energies -367.860694 Eh
Sum of electronic and thermal Energies -367.851081 Eh
Sum of electronic and thermal Enthalpies -367.850137 Eh
Sum of electronic and thermal Free Energies -367.894645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4458 1.0901 0.4633 2.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0205 -57.1937 -56.2618 4.7588 2.1435 0.0203

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