GENERAL INFO

Title: 000201459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1127.87257890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4331 -1.7706 1.6378 2.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8210 -133.6004 -139.4247 -4.4163 3.3152 7.9542

JOB |

Energies

Energy Value Units
SCF Done: -1127.87256356 Eh
Zero-point correction 0.360155 Eh
Thermal correction to Energy 0.380966 Eh
Thermal correction to Enthalpy 0.381910 Eh
Thermal correction to Gibbs Free Energy 0.311124 Eh
Sum of electronic and zero-point Energies -1127.512408 Eh
Sum of electronic and thermal Energies -1127.491597 Eh
Sum of electronic and thermal Enthalpies -1127.490653 Eh
Sum of electronic and thermal Free Energies -1127.561440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3589 -1.7606 -1.6659 2.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2787 -132.7251 -139.9694 4.5069 3.4901 -7.7471

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