GENERAL INFO

Title: 000206053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO4
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: -975.487759111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9462 0.0802 1.5476 4.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0608 -100.6422 -124.7144 -9.1098 7.5802 -0.3490

JOB |

Energies

Energy Value Units
SCF Done: -975.487818649 Eh
Zero-point correction 0.318461 Eh
Thermal correction to Energy 0.340564 Eh
Thermal correction to Enthalpy 0.341508 Eh
Thermal correction to Gibbs Free Energy 0.264409 Eh
Sum of electronic and zero-point Energies -975.169358 Eh
Sum of electronic and thermal Energies -975.147255 Eh
Sum of electronic and thermal Enthalpies -975.146311 Eh
Sum of electronic and thermal Free Energies -975.223410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9439 0.2871 -1.5283 4.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3993 -101.7977 -124.1357 11.1815 -5.8233 3.7752

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