GENERAL INFO

Title: 000012532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 N 1
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: -760.576774351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1187 1.8858 -0.0143 4.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9599 -124.1460 -119.5439 21.5712 -0.1203 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -760.576775096 Eh
Zero-point correction 0.491729 Eh
Thermal correction to Energy 0.517093 Eh
Thermal correction to Enthalpy 0.518037 Eh
Thermal correction to Gibbs Free Energy 0.431951 Eh
Sum of electronic and zero-point Energies -760.085046 Eh
Sum of electronic and thermal Energies -760.059682 Eh
Sum of electronic and thermal Enthalpies -760.058738 Eh
Sum of electronic and thermal Free Energies -760.144825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1142 1.8956 0.0046 4.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2080 -124.3150 -119.5440 -22.3763 -0.0562 -0.0024

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