GENERAL INFO

Title: 000049074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 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: -902.730075746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5866 0.7063 2.8723 3.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4992 -128.0917 -121.8575 16.4178 0.2896 0.3731

JOB |

Energies

Energy Value Units
SCF Done: -902.730040312 Eh
Zero-point correction 0.362614 Eh
Thermal correction to Energy 0.382761 Eh
Thermal correction to Enthalpy 0.383705 Eh
Thermal correction to Gibbs Free Energy 0.311207 Eh
Sum of electronic and zero-point Energies -902.367426 Eh
Sum of electronic and thermal Energies -902.347279 Eh
Sum of electronic and thermal Enthalpies -902.346335 Eh
Sum of electronic and thermal Free Energies -902.418833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5698 1.1409 -2.7328 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4241 -126.0651 -121.7996 -17.1998 -3.3466 -0.5062

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