GENERAL INFO

Title: 000049375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 3
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: -955.704586078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4842 -1.1537 0.1770 1.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9141 -127.8098 -133.0844 -9.0705 4.5824 2.1930

JOB |

Energies

Energy Value Units
SCF Done: -955.704588889 Eh
Zero-point correction 0.335384 Eh
Thermal correction to Energy 0.355617 Eh
Thermal correction to Enthalpy 0.356561 Eh
Thermal correction to Gibbs Free Energy 0.284877 Eh
Sum of electronic and zero-point Energies -955.369205 Eh
Sum of electronic and thermal Energies -955.348972 Eh
Sum of electronic and thermal Enthalpies -955.348028 Eh
Sum of electronic and thermal Free Energies -955.419712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4954 -1.1463 -0.1936 1.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8979 -127.5941 -133.2313 8.9436 4.5208 -2.1840

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