GENERAL INFO

Title: 000258655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27N
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: -755.799141494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1778 0.0408 0.3932 0.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2647 -113.1412 -113.2268 -0.3084 -1.8926 2.8970

JOB |

Energies

Energy Value Units
SCF Done: -755.798998258 Eh
Zero-point correction 0.409269 Eh
Thermal correction to Energy 0.426604 Eh
Thermal correction to Enthalpy 0.427549 Eh
Thermal correction to Gibbs Free Energy 0.365397 Eh
Sum of electronic and zero-point Energies -755.389729 Eh
Sum of electronic and thermal Energies -755.372394 Eh
Sum of electronic and thermal Enthalpies -755.371450 Eh
Sum of electronic and thermal Free Energies -755.433601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1655 0.0867 -0.3909 0.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0319 -116.2034 -113.3768 3.1045 3.4054 0.8080

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