GENERAL INFO

Title: 000276701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO3
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: -783.821330798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9342 -0.3264 0.1843 1.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5753 -94.3312 -93.5252 0.6656 1.0362 -0.1050

JOB |

Energies

Energy Value Units
SCF Done: -783.821296006 Eh
Zero-point correction 0.256685 Eh
Thermal correction to Energy 0.272861 Eh
Thermal correction to Enthalpy 0.273805 Eh
Thermal correction to Gibbs Free Energy 0.210625 Eh
Sum of electronic and zero-point Energies -783.564611 Eh
Sum of electronic and thermal Energies -783.548435 Eh
Sum of electronic and thermal Enthalpies -783.547491 Eh
Sum of electronic and thermal Free Energies -783.610671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9310 -0.3574 -0.1595 1.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9289 -94.4527 -93.5923 -0.8805 0.8562 0.0238

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