GENERAL INFO

Title: 000173871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107484
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: -863.248867797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5508 -0.2172 2.8513 2.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0766 -109.5802 -112.6238 -8.0720 -9.8892 3.5251

JOB |

Energies

Energy Value Units
SCF Done: -863.248847373 Eh
Zero-point correction 0.320626 Eh
Thermal correction to Energy 0.338442 Eh
Thermal correction to Enthalpy 0.339386 Eh
Thermal correction to Gibbs Free Energy 0.275083 Eh
Sum of electronic and zero-point Energies -862.928221 Eh
Sum of electronic and thermal Energies -862.910406 Eh
Sum of electronic and thermal Enthalpies -862.909461 Eh
Sum of electronic and thermal Free Energies -862.973764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5625 0.2343 2.8475 2.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6004 -111.1564 -112.5325 -8.5705 10.2797 -2.9268

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