GENERAL INFO

Title: 000153224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 1
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: -860.596240998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2547 -0.5411 -1.9922 2.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6424 -116.5108 -118.5504 -9.5094 0.8501 4.1391

JOB |

Energies

Energy Value Units
SCF Done: -860.596238742 Eh
Zero-point correction 0.342265 Eh
Thermal correction to Energy 0.362138 Eh
Thermal correction to Enthalpy 0.363082 Eh
Thermal correction to Gibbs Free Energy 0.290694 Eh
Sum of electronic and zero-point Energies -860.253974 Eh
Sum of electronic and thermal Energies -860.234101 Eh
Sum of electronic and thermal Enthalpies -860.233157 Eh
Sum of electronic and thermal Free Energies -860.305545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3770 -0.1295 -1.9805 2.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5939 -113.5719 -117.7341 -11.6326 -0.0178 4.6858

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