GENERAL INFO

Title: 000038619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24787
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: -635.663927964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4704 1.0080 -0.8123 1.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8118 -83.7039 -91.7850 -4.2755 -6.1141 -4.0887

JOB |

Energies

Energy Value Units
SCF Done: -635.663903936 Eh
Zero-point correction 0.278542 Eh
Thermal correction to Energy 0.293279 Eh
Thermal correction to Enthalpy 0.294223 Eh
Thermal correction to Gibbs Free Energy 0.234507 Eh
Sum of electronic and zero-point Energies -635.385362 Eh
Sum of electronic and thermal Energies -635.370625 Eh
Sum of electronic and thermal Enthalpies -635.369681 Eh
Sum of electronic and thermal Free Energies -635.429397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3265 1.2641 0.6956 1.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2177 -82.5522 -91.8812 2.0521 -6.7634 2.3800

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