GENERAL INFO

Title: 000263473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4
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: -860.179665170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7070 -1.2671 -2.4834 2.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8998 -95.8306 -108.4203 5.5675 3.4351 -0.3905

JOB |

Energies

Energy Value Units
SCF Done: -860.179548574 Eh
Zero-point correction 0.282172 Eh
Thermal correction to Energy 0.300661 Eh
Thermal correction to Enthalpy 0.301605 Eh
Thermal correction to Gibbs Free Energy 0.231411 Eh
Sum of electronic and zero-point Energies -859.897376 Eh
Sum of electronic and thermal Energies -859.878888 Eh
Sum of electronic and thermal Enthalpies -859.877944 Eh
Sum of electronic and thermal Free Energies -859.948137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6799 0.0956 -2.7932 2.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5253 -99.5641 -104.8231 3.9677 5.4726 4.6062

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