GENERAL INFO

Title: 000182537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -974.340213027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1920 5.1709 0.3538 6.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1343 -106.5370 -123.7660 -9.1907 3.1345 4.5046

JOB |

Energies

Energy Value Units
SCF Done: -974.340149109 Eh
Zero-point correction 0.299523 Eh
Thermal correction to Energy 0.318826 Eh
Thermal correction to Enthalpy 0.319770 Eh
Thermal correction to Gibbs Free Energy 0.248462 Eh
Sum of electronic and zero-point Energies -974.040626 Eh
Sum of electronic and thermal Energies -974.021324 Eh
Sum of electronic and thermal Enthalpies -974.020379 Eh
Sum of electronic and thermal Free Energies -974.091687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6522 4.7737 0.1142 6.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2426 -104.7867 -124.1398 -5.6447 4.3160 3.9028

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