GENERAL INFO

Title: 000115349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -826.356416334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2499 1.4063 0.7271 2.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8690 -112.0372 -113.7529 0.5324 -1.2237 3.3700

JOB |

Energies

Energy Value Units
SCF Done: -826.356412216 Eh
Zero-point correction 0.334366 Eh
Thermal correction to Energy 0.353850 Eh
Thermal correction to Enthalpy 0.354794 Eh
Thermal correction to Gibbs Free Energy 0.284563 Eh
Sum of electronic and zero-point Energies -826.022046 Eh
Sum of electronic and thermal Energies -826.002562 Eh
Sum of electronic and thermal Enthalpies -826.001618 Eh
Sum of electronic and thermal Free Energies -826.071849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2308 1.4102 0.7518 2.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8459 -111.7807 -113.5787 0.4324 -2.0107 3.5291

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