GENERAL INFO

Title: 000045823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31626
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: -805.332779655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8670 -3.9130 0.3225 4.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6617 -113.4552 -117.9823 0.9600 -1.3341 2.4386

JOB |

Energies

Energy Value Units
SCF Done: -805.332747950 Eh
Zero-point correction 0.328281 Eh
Thermal correction to Energy 0.345362 Eh
Thermal correction to Enthalpy 0.346306 Eh
Thermal correction to Gibbs Free Energy 0.279928 Eh
Sum of electronic and zero-point Energies -805.004467 Eh
Sum of electronic and thermal Energies -804.987386 Eh
Sum of electronic and thermal Enthalpies -804.986442 Eh
Sum of electronic and thermal Free Energies -805.052820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8767 -3.8624 0.6936 4.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0311 -113.3692 -118.3793 -0.0202 -1.6791 2.1061

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