GENERAL INFO

Title: 000221239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H33N
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: -759.377407935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9284 -1.5146 -3.3280 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4831 -120.7629 -126.9027 7.5877 13.8408 -5.8021

JOB |

Energies

Energy Value Units
SCF Done: -759.377447741 Eh
Zero-point correction 0.474109 Eh
Thermal correction to Energy 0.495867 Eh
Thermal correction to Enthalpy 0.496811 Eh
Thermal correction to Gibbs Free Energy 0.423267 Eh
Sum of electronic and zero-point Energies -758.903339 Eh
Sum of electronic and thermal Energies -758.881581 Eh
Sum of electronic and thermal Enthalpies -758.880637 Eh
Sum of electronic and thermal Free Energies -758.954180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7509 1.5540 -3.4068 4.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2768 -121.4730 -128.0862 7.8680 -14.1316 6.8108

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