GENERAL INFO

Title: 000052760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 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: -805.337079114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0748 -2.2185 2.4894 7.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7456 -102.1324 -120.0073 11.1247 0.5370 3.1215

JOB |

Energies

Energy Value Units
SCF Done: -805.337071835 Eh
Zero-point correction 0.321850 Eh
Thermal correction to Energy 0.341965 Eh
Thermal correction to Enthalpy 0.342909 Eh
Thermal correction to Gibbs Free Energy 0.271210 Eh
Sum of electronic and zero-point Energies -805.015221 Eh
Sum of electronic and thermal Energies -804.995107 Eh
Sum of electronic and thermal Enthalpies -804.994163 Eh
Sum of electronic and thermal Free Energies -805.065861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1435 1.8844 -2.5685 7.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7836 -101.0987 -120.2176 -9.6518 0.2469 3.1602

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