GENERAL INFO

Title: 000027608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18435
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: -805.355436529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9474 -1.0860 -0.2628 2.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0646 -107.1744 -118.0017 -10.3669 -4.8687 2.7258

JOB |

Energies

Energy Value Units
SCF Done: -805.355350980 Eh
Zero-point correction 0.327334 Eh
Thermal correction to Energy 0.345181 Eh
Thermal correction to Enthalpy 0.346125 Eh
Thermal correction to Gibbs Free Energy 0.280504 Eh
Sum of electronic and zero-point Energies -805.028017 Eh
Sum of electronic and thermal Energies -805.010170 Eh
Sum of electronic and thermal Enthalpies -805.009226 Eh
Sum of electronic and thermal Free Energies -805.074847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8597 1.2246 -0.2860 2.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9888 -108.5003 -118.2301 -10.0405 4.7321 -2.0884

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