GENERAL INFO

Title: 000237383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H31N
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: -758.195042818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5603 2.0182 -1.0498 2.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8321 -120.0084 -120.3183 2.4751 -0.5535 -0.8102

JOB |

Energies

Energy Value Units
SCF Done: -758.195053577 Eh
Zero-point correction 0.447531 Eh
Thermal correction to Energy 0.469045 Eh
Thermal correction to Enthalpy 0.469989 Eh
Thermal correction to Gibbs Free Energy 0.398679 Eh
Sum of electronic and zero-point Energies -757.747523 Eh
Sum of electronic and thermal Energies -757.726009 Eh
Sum of electronic and thermal Enthalpies -757.725065 Eh
Sum of electronic and thermal Free Energies -757.796375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6011 1.9985 -1.0258 2.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6753 -120.2407 -120.3955 2.3592 -0.3881 -0.6597

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