GENERAL INFO

Title: 000154987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -804.086711851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4525 -0.2321 -1.4069 1.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6714 -104.8896 -111.0760 0.4934 -13.0944 -1.0367

JOB |

Energies

Energy Value Units
SCF Done: -804.086679122 Eh
Zero-point correction 0.303566 Eh
Thermal correction to Energy 0.319894 Eh
Thermal correction to Enthalpy 0.320839 Eh
Thermal correction to Gibbs Free Energy 0.256762 Eh
Sum of electronic and zero-point Energies -803.783114 Eh
Sum of electronic and thermal Energies -803.766785 Eh
Sum of electronic and thermal Enthalpies -803.765840 Eh
Sum of electronic and thermal Free Energies -803.829917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6426 0.2746 -1.3223 1.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6528 -105.1164 -113.8467 -0.3240 12.1076 2.7395

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