GENERAL INFO

Title: 000251311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155127
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: -860.175297520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0859 0.9577 -0.2036 2.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1584 -121.7662 -106.0370 8.1615 -5.9408 -1.6129

JOB |

Energies

Energy Value Units
SCF Done: -860.175252856 Eh
Zero-point correction 0.281672 Eh
Thermal correction to Energy 0.299061 Eh
Thermal correction to Enthalpy 0.300005 Eh
Thermal correction to Gibbs Free Energy 0.233703 Eh
Sum of electronic and zero-point Energies -859.893581 Eh
Sum of electronic and thermal Energies -859.876192 Eh
Sum of electronic and thermal Enthalpies -859.875248 Eh
Sum of electronic and thermal Free Energies -859.941550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0831 0.7988 -0.5759 2.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8257 -120.9004 -107.3034 7.6101 -6.1719 2.2271

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