GENERAL INFO

Title: 000043929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -880.477594504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4809 -0.5304 -1.8393 7.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5390 -121.9120 -127.0937 -0.5624 2.4057 -0.8312

JOB |

Energies

Energy Value Units
SCF Done: -880.477579598 Eh
Zero-point correction 0.327109 Eh
Thermal correction to Energy 0.348464 Eh
Thermal correction to Enthalpy 0.349408 Eh
Thermal correction to Gibbs Free Energy 0.274862 Eh
Sum of electronic and zero-point Energies -880.150471 Eh
Sum of electronic and thermal Energies -880.129116 Eh
Sum of electronic and thermal Enthalpies -880.128172 Eh
Sum of electronic and thermal Free Energies -880.202717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5366 -1.6600 -0.2804 7.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8031 -126.6958 -122.0520 3.5380 0.4727 -1.0853

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