GENERAL INFO

Title: 000077161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 3 O 3
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: -1013.33551950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7069 -9.0477 -2.7370 9.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7176 -132.4376 -134.0096 19.9589 4.7053 -1.5998

JOB |

Energies

Energy Value Units
SCF Done: -1013.33549931 Eh
Zero-point correction 0.393750 Eh
Thermal correction to Energy 0.418289 Eh
Thermal correction to Enthalpy 0.419233 Eh
Thermal correction to Gibbs Free Energy 0.336027 Eh
Sum of electronic and zero-point Energies -1012.941749 Eh
Sum of electronic and thermal Energies -1012.917211 Eh
Sum of electronic and thermal Enthalpies -1012.916266 Eh
Sum of electronic and thermal Free Energies -1012.999472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7102 -9.4381 -0.5233 9.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4408 -134.0467 -133.1042 21.9623 0.2542 -0.3323

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