GENERAL INFO

Title: 000028592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -783.783403087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1423 1.9852 0.9449 3.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5523 -81.8711 -101.6316 17.1011 0.3137 -4.7846

JOB |

Energies

Energy Value Units
SCF Done: -783.783390547 Eh
Zero-point correction 0.253915 Eh
Thermal correction to Energy 0.270515 Eh
Thermal correction to Enthalpy 0.271459 Eh
Thermal correction to Gibbs Free Energy 0.209994 Eh
Sum of electronic and zero-point Energies -783.529476 Eh
Sum of electronic and thermal Energies -783.512875 Eh
Sum of electronic and thermal Enthalpies -783.511931 Eh
Sum of electronic and thermal Free Energies -783.573397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3311 -1.5788 -1.0559 3.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9750 -78.7034 -102.2580 -14.8772 -2.5601 -0.3901

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