GENERAL INFO

Title: 000089368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 4
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: -974.322139506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7890 1.0136 -0.2479 2.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0591 -117.0533 -129.7097 -5.9691 -7.4675 12.1543

JOB |

Energies

Energy Value Units
SCF Done: -974.322110961 Eh
Zero-point correction 0.302042 Eh
Thermal correction to Energy 0.320086 Eh
Thermal correction to Enthalpy 0.321030 Eh
Thermal correction to Gibbs Free Energy 0.254456 Eh
Sum of electronic and zero-point Energies -974.020069 Eh
Sum of electronic and thermal Energies -974.002025 Eh
Sum of electronic and thermal Enthalpies -974.001081 Eh
Sum of electronic and thermal Free Energies -974.067655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8046 0.9349 0.3985 2.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1185 -112.7543 -134.3207 7.8413 -4.9797 -8.4227

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