GENERAL INFO

Title: 000101760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82507
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: -1127.86377718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5374 -2.3165 -0.1691 3.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5966 -137.6912 -139.5142 3.9055 2.3679 3.0711

JOB |

Energies

Energy Value Units
SCF Done: -1127.86378796 Eh
Zero-point correction 0.359973 Eh
Thermal correction to Energy 0.381602 Eh
Thermal correction to Enthalpy 0.382546 Eh
Thermal correction to Gibbs Free Energy 0.310193 Eh
Sum of electronic and zero-point Energies -1127.503814 Eh
Sum of electronic and thermal Energies -1127.482186 Eh
Sum of electronic and thermal Enthalpies -1127.481242 Eh
Sum of electronic and thermal Free Energies -1127.553595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5550 -2.3003 0.1169 3.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4985 -137.8101 -139.1664 -3.6016 2.7751 -3.2430

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