GENERAL INFO

Title: 000210766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27N
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: -755.801902445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2442 0.2885 -0.0055 0.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3980 -118.6142 -111.2553 0.3942 0.0249 0.1085

JOB |

Energies

Energy Value Units
SCF Done: -755.801979287 Eh
Zero-point correction 0.410419 Eh
Thermal correction to Energy 0.428132 Eh
Thermal correction to Enthalpy 0.429077 Eh
Thermal correction to Gibbs Free Energy 0.365414 Eh
Sum of electronic and zero-point Energies -755.391560 Eh
Sum of electronic and thermal Energies -755.373847 Eh
Sum of electronic and thermal Enthalpies -755.372903 Eh
Sum of electronic and thermal Free Energies -755.436565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2091 0.3147 0.0007 0.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4726 -118.5114 -111.2525 -0.6615 0.0016 -0.0193

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