GENERAL INFO

Title: 000110986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1
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: -635.656998989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4106 0.3704 0.9999 1.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0842 -85.8997 -94.5932 -0.0737 4.2505 3.4527

JOB |

Energies

Energy Value Units
SCF Done: -635.657024996 Eh
Zero-point correction 0.277970 Eh
Thermal correction to Energy 0.292646 Eh
Thermal correction to Enthalpy 0.293591 Eh
Thermal correction to Gibbs Free Energy 0.234101 Eh
Sum of electronic and zero-point Energies -635.379055 Eh
Sum of electronic and thermal Energies -635.364379 Eh
Sum of electronic and thermal Enthalpies -635.363434 Eh
Sum of electronic and thermal Free Energies -635.422924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4387 0.3914 0.9798 1.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2276 -85.7525 -94.6781 -0.1615 4.1885 3.1790

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