GENERAL INFO

Title: 000284308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N
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: -598.782937777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5503 1.6017 -0.0261 1.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0769 -83.8292 -92.4573 2.1769 -2.4333 -2.4950

JOB |

Energies

Energy Value Units
SCF Done: -598.783048207 Eh
Zero-point correction 0.294603 Eh
Thermal correction to Energy 0.309007 Eh
Thermal correction to Enthalpy 0.309951 Eh
Thermal correction to Gibbs Free Energy 0.253902 Eh
Sum of electronic and zero-point Energies -598.488445 Eh
Sum of electronic and thermal Energies -598.474041 Eh
Sum of electronic and thermal Enthalpies -598.473097 Eh
Sum of electronic and thermal Free Energies -598.529147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3014 1.6265 0.3648 1.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9186 -84.4916 -93.3333 3.2320 -1.1542 0.4606

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