GENERAL INFO

Title: 000272314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3
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: -786.146576436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9367 2.9891 -1.6649 5.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6210 -96.4684 -105.1454 -16.3771 6.9250 -1.8978

JOB |

Energies

Energy Value Units
SCF Done: -786.146587244 Eh
Zero-point correction 0.297213 Eh
Thermal correction to Energy 0.315810 Eh
Thermal correction to Enthalpy 0.316754 Eh
Thermal correction to Gibbs Free Energy 0.250017 Eh
Sum of electronic and zero-point Energies -785.849374 Eh
Sum of electronic and thermal Energies -785.830778 Eh
Sum of electronic and thermal Enthalpies -785.829833 Eh
Sum of electronic and thermal Free Energies -785.896570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2590 3.0030 0.2220 5.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0643 -93.1439 -105.2060 17.6079 0.7742 -1.9776

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