GENERAL INFO

Title: 000055807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -975.474087049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0216 3.8831 0.7705 4.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6263 -123.3741 -123.2931 10.6776 15.3153 3.6027

JOB |

Energies

Energy Value Units
SCF Done: -975.474108223 Eh
Zero-point correction 0.320791 Eh
Thermal correction to Energy 0.341591 Eh
Thermal correction to Enthalpy 0.342535 Eh
Thermal correction to Gibbs Free Energy 0.268584 Eh
Sum of electronic and zero-point Energies -975.153317 Eh
Sum of electronic and thermal Energies -975.132517 Eh
Sum of electronic and thermal Enthalpies -975.131573 Eh
Sum of electronic and thermal Free Energies -975.205524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0493 -3.9295 -0.3454 4.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4674 -121.0569 -125.3501 14.6127 -11.5089 -2.8220

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