GENERAL INFO

Title: 000283026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3
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: -821.853985976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1613 2.9862 -2.0625 3.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7679 -101.8576 -108.6768 15.1766 -10.5155 4.3717

JOB |

Energies

Energy Value Units
SCF Done: -821.853969213 Eh
Zero-point correction 0.260831 Eh
Thermal correction to Energy 0.278460 Eh
Thermal correction to Enthalpy 0.279404 Eh
Thermal correction to Gibbs Free Energy 0.214860 Eh
Sum of electronic and zero-point Energies -821.593138 Eh
Sum of electronic and thermal Energies -821.575510 Eh
Sum of electronic and thermal Enthalpies -821.574565 Eh
Sum of electronic and thermal Free Energies -821.639109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1184 3.1946 1.7509 3.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3244 -103.0999 -107.9501 -15.9312 -8.6447 -5.2832

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