GENERAL INFO

Title: 000235415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N
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: -674.933181261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6640 -1.2273 0.0570 2.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7603 -95.9954 -99.4749 -6.2096 -4.4915 -1.4058

JOB |

Energies

Energy Value Units
SCF Done: -674.933166289 Eh
Zero-point correction 0.304068 Eh
Thermal correction to Energy 0.320019 Eh
Thermal correction to Enthalpy 0.320963 Eh
Thermal correction to Gibbs Free Energy 0.260959 Eh
Sum of electronic and zero-point Energies -674.629098 Eh
Sum of electronic and thermal Energies -674.613147 Eh
Sum of electronic and thermal Enthalpies -674.612203 Eh
Sum of electronic and thermal Free Energies -674.672207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6693 -1.2165 -0.1073 2.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4763 -96.0281 -99.6888 6.1374 -3.9936 1.6196

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