GENERAL INFO

Title: 000279797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O2
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: -997.038283211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -0.5255 2.5442 2.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7085 -130.0352 -128.0898 0.0823 0.0710 7.5707

JOB |

Energies

Energy Value Units
SCF Done: -997.038468657 Eh
Zero-point correction 0.389689 Eh
Thermal correction to Energy 0.412647 Eh
Thermal correction to Enthalpy 0.413591 Eh
Thermal correction to Gibbs Free Energy 0.335371 Eh
Sum of electronic and zero-point Energies -996.648779 Eh
Sum of electronic and thermal Energies -996.625822 Eh
Sum of electronic and thermal Enthalpies -996.624878 Eh
Sum of electronic and thermal Free Energies -996.703098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0225 -2.5976 2.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7078 -127.0871 -131.2107 -0.0621 -0.0184 7.6046

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