GENERAL INFO

Title: 000219258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO5
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: -934.110363221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3835 4.1275 -3.0165 5.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3180 -121.2322 -114.6369 1.2790 -7.8307 2.9477

JOB |

Energies

Energy Value Units
SCF Done: -934.110297916 Eh
Zero-point correction 0.262038 Eh
Thermal correction to Energy 0.281507 Eh
Thermal correction to Enthalpy 0.282451 Eh
Thermal correction to Gibbs Free Energy 0.209282 Eh
Sum of electronic and zero-point Energies -933.848260 Eh
Sum of electronic and thermal Energies -933.828791 Eh
Sum of electronic and thermal Enthalpies -933.827847 Eh
Sum of electronic and thermal Free Energies -933.901016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9898 4.2879 2.6317 5.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9754 -121.9909 -115.0604 2.8249 -5.6382 -3.4042

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