GENERAL INFO

Title: 000130657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75581
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: -881.735413069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0462 -3.8167 0.7268 5.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3376 -128.6350 -112.2836 1.2811 9.3949 -0.6639

JOB |

Energies

Energy Value Units
SCF Done: -881.735358619 Eh
Zero-point correction 0.352944 Eh
Thermal correction to Energy 0.373332 Eh
Thermal correction to Enthalpy 0.374276 Eh
Thermal correction to Gibbs Free Energy 0.304344 Eh
Sum of electronic and zero-point Energies -881.382415 Eh
Sum of electronic and thermal Energies -881.362027 Eh
Sum of electronic and thermal Enthalpies -881.361083 Eh
Sum of electronic and thermal Free Energies -881.431014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4982 3.1630 1.1064 5.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2570 -129.3114 -112.7577 0.1099 -9.4788 0.5055

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