GENERAL INFO

Title: 000112958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.687694363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8976 4.0883 -0.4481 13.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.0188 -83.9336 -117.0711 8.1412 0.0730 -2.1729

JOB |

Energies

Energy Value Units
SCF Done: -879.687716084 Eh
Zero-point correction 0.321849 Eh
Thermal correction to Energy 0.340540 Eh
Thermal correction to Enthalpy 0.341484 Eh
Thermal correction to Gibbs Free Energy 0.274392 Eh
Sum of electronic and zero-point Energies -879.365867 Eh
Sum of electronic and thermal Energies -879.347176 Eh
Sum of electronic and thermal Enthalpies -879.346232 Eh
Sum of electronic and thermal Free Energies -879.413324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2024 -3.4169 0.0128 12.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.6531 -84.8580 -117.2359 5.6311 0.0362 0.0108

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