GENERAL INFO

Title: 000039643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26140
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: -805.371204880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0642 -1.3415 -4.1946 4.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6859 -100.9420 -120.7163 2.0364 3.0552 6.3168

JOB |

Energies

Energy Value Units
SCF Done: -805.371207609 Eh
Zero-point correction 0.326563 Eh
Thermal correction to Energy 0.344275 Eh
Thermal correction to Enthalpy 0.345219 Eh
Thermal correction to Gibbs Free Energy 0.279440 Eh
Sum of electronic and zero-point Energies -805.044644 Eh
Sum of electronic and thermal Energies -805.026933 Eh
Sum of electronic and thermal Enthalpies -805.025989 Eh
Sum of electronic and thermal Free Energies -805.091768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0319 -2.2945 -3.7595 4.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4586 -98.8930 -122.7454 2.0177 1.8102 1.3072

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