GENERAL INFO

Title: 000255505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO3
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: -824.222025557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3583 -0.2893 0.6068 3.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9977 -109.0662 -106.6564 -9.6405 -8.5351 -0.9738

JOB |

Energies

Energy Value Units
SCF Done: -824.222041026 Eh
Zero-point correction 0.306522 Eh
Thermal correction to Energy 0.324314 Eh
Thermal correction to Enthalpy 0.325258 Eh
Thermal correction to Gibbs Free Energy 0.259606 Eh
Sum of electronic and zero-point Energies -823.915519 Eh
Sum of electronic and thermal Energies -823.897727 Eh
Sum of electronic and thermal Enthalpies -823.896783 Eh
Sum of electronic and thermal Free Energies -823.962435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3683 0.1471 0.6030 3.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1725 -108.2009 -106.7890 -10.9020 8.3706 0.5574

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