GENERAL INFO

Title: 000264956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N
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: -597.607646420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4518 -0.5358 -0.0046 1.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7825 -83.2107 -93.6417 0.5729 1.2893 1.9831

JOB |

Energies

Energy Value Units
SCF Done: -597.607637752 Eh
Zero-point correction 0.271450 Eh
Thermal correction to Energy 0.285547 Eh
Thermal correction to Enthalpy 0.286491 Eh
Thermal correction to Gibbs Free Energy 0.231031 Eh
Sum of electronic and zero-point Energies -597.336187 Eh
Sum of electronic and thermal Energies -597.322090 Eh
Sum of electronic and thermal Enthalpies -597.321146 Eh
Sum of electronic and thermal Free Energies -597.376607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4337 0.5701 -0.1140 1.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4390 -83.0823 -93.5053 -0.4585 -2.2669 1.6355

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