GENERAL INFO

Title: 000024068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17959
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: -880.487689569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1337 -1.6317 1.8355 4.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6773 -114.3405 -121.2133 -7.8699 25.0590 0.3681

JOB |

Energies

Energy Value Units
SCF Done: -880.487630365 Eh
Zero-point correction 0.326590 Eh
Thermal correction to Energy 0.347796 Eh
Thermal correction to Enthalpy 0.348740 Eh
Thermal correction to Gibbs Free Energy 0.274551 Eh
Sum of electronic and zero-point Energies -880.161041 Eh
Sum of electronic and thermal Energies -880.139835 Eh
Sum of electronic and thermal Enthalpies -880.138891 Eh
Sum of electronic and thermal Free Energies -880.213079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1590 -1.8736 -1.5190 4.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8991 -114.6169 -121.4957 11.5130 23.7768 -1.4842

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