GENERAL INFO

Title: 000194391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115478
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: -974.326911559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0270 -0.7135 -0.3004 2.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7285 -108.1748 -131.0221 -1.4979 3.2951 1.6796

JOB |

Energies

Energy Value Units
SCF Done: -974.326921903 Eh
Zero-point correction 0.298381 Eh
Thermal correction to Energy 0.317601 Eh
Thermal correction to Enthalpy 0.318545 Eh
Thermal correction to Gibbs Free Energy 0.246242 Eh
Sum of electronic and zero-point Energies -974.028541 Eh
Sum of electronic and thermal Energies -974.009321 Eh
Sum of electronic and thermal Enthalpies -974.008377 Eh
Sum of electronic and thermal Free Energies -974.080680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0446 0.4742 -0.5507 2.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8417 -112.2082 -127.3777 -2.7033 -2.1849 -8.6903

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