GENERAL INFO

Title: 000033485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -977.828941061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5456 -2.5943 0.3888 5.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2959 -105.4182 -129.2057 -8.6260 1.6642 -6.1366

JOB |

Energies

Energy Value Units
SCF Done: -977.828968786 Eh
Zero-point correction 0.362565 Eh
Thermal correction to Energy 0.386196 Eh
Thermal correction to Enthalpy 0.387141 Eh
Thermal correction to Gibbs Free Energy 0.306493 Eh
Sum of electronic and zero-point Energies -977.466403 Eh
Sum of electronic and thermal Energies -977.442772 Eh
Sum of electronic and thermal Enthalpies -977.441828 Eh
Sum of electronic and thermal Free Energies -977.522475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5667 -2.5299 -0.5375 5.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1938 -103.5997 -130.6050 -8.1236 -1.1811 1.2455

Report data Creative Commons License
This HTML file Creative Commons License