GENERAL INFO

Title: 000264893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H37N
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: -761.765238569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5038 -0.3440 1.0453 2.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3772 -124.8286 -125.0906 3.9427 2.8491 0.3329

JOB |

Energies

Energy Value Units
SCF Done: -761.765262969 Eh
Zero-point correction 0.512290 Eh
Thermal correction to Energy 0.537888 Eh
Thermal correction to Enthalpy 0.538832 Eh
Thermal correction to Gibbs Free Energy 0.456397 Eh
Sum of electronic and zero-point Energies -761.252973 Eh
Sum of electronic and thermal Energies -761.227375 Eh
Sum of electronic and thermal Enthalpies -761.226431 Eh
Sum of electronic and thermal Free Energies -761.308866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4697 0.1856 -1.1600 2.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1548 -124.9164 -125.1253 -4.2408 -2.2133 0.3204

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