GENERAL INFO

Title: 000125476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 5
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: -1050.65262608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8686 -0.2783 0.2376 0.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7600 -130.8126 -132.1085 8.1869 6.7474 -6.9891

JOB |

Energies

Energy Value Units
SCF Done: -1050.65255546 Eh
Zero-point correction 0.326523 Eh
Thermal correction to Energy 0.346138 Eh
Thermal correction to Enthalpy 0.347082 Eh
Thermal correction to Gibbs Free Energy 0.277485 Eh
Sum of electronic and zero-point Energies -1050.326032 Eh
Sum of electronic and thermal Energies -1050.306417 Eh
Sum of electronic and thermal Enthalpies -1050.305473 Eh
Sum of electronic and thermal Free Energies -1050.375071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8450 -0.3165 0.2716 0.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2809 -132.0580 -131.2516 6.3114 7.3330 -7.1751

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