GENERAL INFO

Title: 000227436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29N
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: -756.978646033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6116 -0.3438 -0.6748 0.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9713 -114.5473 -121.5680 -1.1181 1.4363 -0.5824

JOB |

Energies

Energy Value Units
SCF Done: -756.978573320 Eh
Zero-point correction 0.430713 Eh
Thermal correction to Energy 0.449531 Eh
Thermal correction to Enthalpy 0.450475 Eh
Thermal correction to Gibbs Free Energy 0.381760 Eh
Sum of electronic and zero-point Energies -756.547860 Eh
Sum of electronic and thermal Energies -756.529043 Eh
Sum of electronic and thermal Enthalpies -756.528098 Eh
Sum of electronic and thermal Free Energies -756.596813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6248 -0.1367 -0.7333 0.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2086 -114.8060 -121.3270 -1.4829 1.3035 1.3653

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