GENERAL INFO

Title: 000093612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65082
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: -955.661183584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8560 -3.1614 0.2266 3.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4929 -126.9312 -122.4783 8.8607 -8.8159 6.3352

JOB |

Energies

Energy Value Units
SCF Done: -955.661222917 Eh
Zero-point correction 0.336951 Eh
Thermal correction to Energy 0.356084 Eh
Thermal correction to Enthalpy 0.357028 Eh
Thermal correction to Gibbs Free Energy 0.286660 Eh
Sum of electronic and zero-point Energies -955.324272 Eh
Sum of electronic and thermal Energies -955.305139 Eh
Sum of electronic and thermal Enthalpies -955.304195 Eh
Sum of electronic and thermal Free Energies -955.374563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8116 3.0900 -0.7562 3.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2407 -130.8130 -119.1739 10.9555 5.6430 -3.8094

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