GENERAL INFO

Title: 000212019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O2
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: -881.708244902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6803 -4.8222 -0.6611 4.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8027 -126.2808 -117.8410 30.7516 8.0169 -3.9777

JOB |

Energies

Energy Value Units
SCF Done: -881.708212675 Eh
Zero-point correction 0.354427 Eh
Thermal correction to Energy 0.372708 Eh
Thermal correction to Enthalpy 0.373652 Eh
Thermal correction to Gibbs Free Energy 0.305089 Eh
Sum of electronic and zero-point Energies -881.353786 Eh
Sum of electronic and thermal Energies -881.335505 Eh
Sum of electronic and thermal Enthalpies -881.334560 Eh
Sum of electronic and thermal Free Energies -881.403123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6359 -4.5846 1.6524 4.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0069 -124.5281 -120.3430 -27.8737 13.8679 5.9616

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