GENERAL INFO

Title: 000230709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N
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: -635.680825626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6468 0.0100 -0.3405 2.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6318 -87.6156 -99.6717 -0.5407 -1.0552 4.3863

JOB |

Energies

Energy Value Units
SCF Done: -635.680787135 Eh
Zero-point correction 0.281220 Eh
Thermal correction to Energy 0.294251 Eh
Thermal correction to Enthalpy 0.295195 Eh
Thermal correction to Gibbs Free Energy 0.241434 Eh
Sum of electronic and zero-point Energies -635.399567 Eh
Sum of electronic and thermal Energies -635.386536 Eh
Sum of electronic and thermal Enthalpies -635.385592 Eh
Sum of electronic and thermal Free Energies -635.439353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6381 -0.0756 0.3967 2.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6220 -86.2807 -100.9378 0.7057 -1.2661 -1.1894

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