GENERAL INFO

Title: 000234874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137879
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: -635.677176842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1505 -0.7048 0.0288 2.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6807 -91.0066 -93.1332 -5.7023 -4.5590 -1.6455

JOB |

Energies

Energy Value Units
SCF Done: -635.677213863 Eh
Zero-point correction 0.277184 Eh
Thermal correction to Energy 0.292065 Eh
Thermal correction to Enthalpy 0.293009 Eh
Thermal correction to Gibbs Free Energy 0.235336 Eh
Sum of electronic and zero-point Energies -635.400030 Eh
Sum of electronic and thermal Energies -635.385149 Eh
Sum of electronic and thermal Enthalpies -635.384204 Eh
Sum of electronic and thermal Free Energies -635.441878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1713 -0.6315 0.0923 2.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1977 -91.2423 -93.5127 -5.1537 -4.0514 -1.9435

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