GENERAL INFO

Title: 000148974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -956.880815652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2048 -1.3423 2.3309 4.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0680 -129.4457 -128.8689 21.2260 -12.7891 -6.7286

JOB |

Energies

Energy Value Units
SCF Done: -956.880844032 Eh
Zero-point correction 0.357919 Eh
Thermal correction to Energy 0.379205 Eh
Thermal correction to Enthalpy 0.380149 Eh
Thermal correction to Gibbs Free Energy 0.304544 Eh
Sum of electronic and zero-point Energies -956.522925 Eh
Sum of electronic and thermal Energies -956.501639 Eh
Sum of electronic and thermal Enthalpies -956.500695 Eh
Sum of electronic and thermal Free Energies -956.576300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1921 2.3134 -1.4009 4.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5993 -125.5677 -133.9604 -24.2948 3.1077 -5.5466

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