GENERAL INFO

Title: 000043025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -1010.91687736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2397 1.7070 -0.2076 2.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4205 -147.9564 -131.6616 -29.8103 5.7370 3.0606

JOB |

Energies

Energy Value Units
SCF Done: -1010.91686989 Eh
Zero-point correction 0.351316 Eh
Thermal correction to Energy 0.372149 Eh
Thermal correction to Enthalpy 0.373093 Eh
Thermal correction to Gibbs Free Energy 0.300219 Eh
Sum of electronic and zero-point Energies -1010.565554 Eh
Sum of electronic and thermal Energies -1010.544721 Eh
Sum of electronic and thermal Enthalpies -1010.543777 Eh
Sum of electronic and thermal Free Energies -1010.616651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2575 1.6949 0.2005 2.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4394 -148.5310 -131.5987 29.7208 5.6064 -2.9486

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