GENERAL INFO

Title: 000043247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1011.33473957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5219 -1.6686 -3.5813 4.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3147 -121.9769 -120.8318 2.6915 0.8401 -4.2617

JOB |

Energies

Energy Value Units
SCF Done: -1011.33476723 Eh
Zero-point correction 0.295286 Eh
Thermal correction to Energy 0.316951 Eh
Thermal correction to Enthalpy 0.317895 Eh
Thermal correction to Gibbs Free Energy 0.240702 Eh
Sum of electronic and zero-point Energies -1011.039481 Eh
Sum of electronic and thermal Energies -1011.017816 Eh
Sum of electronic and thermal Enthalpies -1011.016872 Eh
Sum of electronic and thermal Free Energies -1011.094065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5884 2.6298 2.9126 4.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3092 -124.5983 -118.6499 -2.4996 -0.9911 -3.4046

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