GENERAL INFO

Title: 000280702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO5
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: -1011.37625640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3260 2.0106 -1.2546 4.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8768 -107.8617 -127.1810 1.1906 1.8311 4.7153

JOB |

Energies

Energy Value Units
SCF Done: -1011.37624133 Eh
Zero-point correction 0.298451 Eh
Thermal correction to Energy 0.318054 Eh
Thermal correction to Enthalpy 0.318998 Eh
Thermal correction to Gibbs Free Energy 0.248335 Eh
Sum of electronic and zero-point Energies -1011.077791 Eh
Sum of electronic and thermal Energies -1011.058187 Eh
Sum of electronic and thermal Enthalpies -1011.057243 Eh
Sum of electronic and thermal Free Energies -1011.127906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3118 -2.0508 1.2283 4.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5887 -107.0598 -128.0487 -0.8106 -0.7325 3.2279

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