GENERAL INFO

Title: 000234896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N
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: -596.427173896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2752 1.9881 0.6741 2.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0504 -81.3010 -87.8313 9.0828 -0.0487 1.6898

JOB |

Energies

Energy Value Units
SCF Done: -596.427170380 Eh
Zero-point correction 0.250061 Eh
Thermal correction to Energy 0.263548 Eh
Thermal correction to Enthalpy 0.264492 Eh
Thermal correction to Gibbs Free Energy 0.209380 Eh
Sum of electronic and zero-point Energies -596.177110 Eh
Sum of electronic and thermal Energies -596.163622 Eh
Sum of electronic and thermal Enthalpies -596.162678 Eh
Sum of electronic and thermal Free Energies -596.217791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4780 1.8259 0.9581 2.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1848 -84.1459 -87.0556 -6.1872 -6.4156 2.3913

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