GENERAL INFO

Title: 000238073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N
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: -753.426287404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2430 -1.3696 -0.4210 1.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6456 -105.8871 -118.7933 3.9606 -3.0715 4.5876

JOB |

Energies

Energy Value Units
SCF Done: -753.426266806 Eh
Zero-point correction 0.359483 Eh
Thermal correction to Energy 0.378747 Eh
Thermal correction to Enthalpy 0.379691 Eh
Thermal correction to Gibbs Free Energy 0.310340 Eh
Sum of electronic and zero-point Energies -753.066783 Eh
Sum of electronic and thermal Energies -753.047520 Eh
Sum of electronic and thermal Enthalpies -753.046576 Eh
Sum of electronic and thermal Free Energies -753.115927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2344 -1.3513 -0.4799 1.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5802 -106.3197 -118.6043 3.5269 -2.6132 5.1706

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