GENERAL INFO

Title: 000057343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 2
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: -881.705125401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4381 -2.0957 -0.3552 2.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6364 -133.6170 -121.2065 -12.4642 -0.0670 -0.6271

JOB |

Energies

Energy Value Units
SCF Done: -881.705057048 Eh
Zero-point correction 0.355858 Eh
Thermal correction to Energy 0.374178 Eh
Thermal correction to Enthalpy 0.375122 Eh
Thermal correction to Gibbs Free Energy 0.308195 Eh
Sum of electronic and zero-point Energies -881.349199 Eh
Sum of electronic and thermal Energies -881.330879 Eh
Sum of electronic and thermal Enthalpies -881.329935 Eh
Sum of electronic and thermal Free Energies -881.396862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4281 2.0288 -0.6426 2.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9045 -133.1002 -121.6775 -12.2448 1.6172 2.4701

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