GENERAL INFO

Title: 000231197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N
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: -634.457700358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8267 1.1357 -0.0916 2.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9419 -81.3375 -101.6826 1.0591 2.3304 0.1962

JOB |

Energies

Energy Value Units
SCF Done: -634.457700357 Eh
Zero-point correction 0.255258 Eh
Thermal correction to Energy 0.269350 Eh
Thermal correction to Enthalpy 0.270294 Eh
Thermal correction to Gibbs Free Energy 0.212818 Eh
Sum of electronic and zero-point Energies -634.202442 Eh
Sum of electronic and thermal Energies -634.188350 Eh
Sum of electronic and thermal Enthalpies -634.187406 Eh
Sum of electronic and thermal Free Energies -634.244883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8285 1.1330 0.0879 2.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0150 -81.4404 -101.7061 -0.9380 2.2507 -0.5001

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