GENERAL INFO

Title: 000182445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 2
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: -863.202598240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8413 2.2702 -0.5132 4.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3369 -120.9411 -112.8890 -12.2347 -2.3098 1.0358

JOB |

Energies

Energy Value Units
SCF Done: -863.202587708 Eh
Zero-point correction 0.316831 Eh
Thermal correction to Energy 0.335888 Eh
Thermal correction to Enthalpy 0.336833 Eh
Thermal correction to Gibbs Free Energy 0.266606 Eh
Sum of electronic and zero-point Energies -862.885757 Eh
Sum of electronic and thermal Energies -862.866699 Eh
Sum of electronic and thermal Enthalpies -862.865755 Eh
Sum of electronic and thermal Free Energies -862.935982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8063 -2.3694 -0.2677 4.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6976 -121.2338 -112.9129 -11.6815 3.2371 -0.0956

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