GENERAL INFO

Title: 000285479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179256
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: -821.896950539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1784 -2.6290 -2.0867 4.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6254 -110.8597 -100.8645 -1.8764 -4.2799 -0.7993

JOB |

Energies

Energy Value Units
SCF Done: -821.897013958 Eh
Zero-point correction 0.262098 Eh
Thermal correction to Energy 0.278810 Eh
Thermal correction to Enthalpy 0.279754 Eh
Thermal correction to Gibbs Free Energy 0.216635 Eh
Sum of electronic and zero-point Energies -821.634916 Eh
Sum of electronic and thermal Energies -821.618204 Eh
Sum of electronic and thermal Enthalpies -821.617260 Eh
Sum of electronic and thermal Free Energies -821.680378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7086 2.4085 2.8686 4.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2917 -110.3718 -103.2965 0.2881 3.5894 -2.6638

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