GENERAL INFO

Title: 000206262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N
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: -754.594254879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6684 0.0355 0.3978 0.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0348 -111.1529 -116.8282 -3.3920 -1.9256 1.1554

JOB |

Energies

Energy Value Units
SCF Done: -754.594271163 Eh
Zero-point correction 0.386227 Eh
Thermal correction to Energy 0.403991 Eh
Thermal correction to Enthalpy 0.404935 Eh
Thermal correction to Gibbs Free Energy 0.340141 Eh
Sum of electronic and zero-point Energies -754.208044 Eh
Sum of electronic and thermal Energies -754.190281 Eh
Sum of electronic and thermal Enthalpies -754.189336 Eh
Sum of electronic and thermal Free Energies -754.254131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6719 -0.0298 -0.3923 0.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1672 -111.2238 -116.8674 3.4186 1.8004 1.0675

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