GENERAL INFO

Title: 000035348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24485
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: -635.674160393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4519 0.0013 0.0727 0.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4098 -87.2338 -100.2551 0.3566 -0.5869 1.3655

JOB |

Energies

Energy Value Units
SCF Done: -635.674161208 Eh
Zero-point correction 0.279488 Eh
Thermal correction to Energy 0.293127 Eh
Thermal correction to Enthalpy 0.294071 Eh
Thermal correction to Gibbs Free Energy 0.239075 Eh
Sum of electronic and zero-point Energies -635.394673 Eh
Sum of electronic and thermal Energies -635.381034 Eh
Sum of electronic and thermal Enthalpies -635.380090 Eh
Sum of electronic and thermal Free Energies -635.435086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4521 -0.0044 -0.0715 0.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2764 -87.2187 -100.2621 -0.3664 0.6210 1.3077

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