GENERAL INFO

Title: 000231727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4
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: -938.615494319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4073 0.8485 0.9318 2.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2442 -104.8778 -116.5861 3.2484 0.5672 3.2349

JOB |

Energies

Energy Value Units
SCF Done: -938.615505495 Eh
Zero-point correction 0.338148 Eh
Thermal correction to Energy 0.358347 Eh
Thermal correction to Enthalpy 0.359292 Eh
Thermal correction to Gibbs Free Energy 0.289750 Eh
Sum of electronic and zero-point Energies -938.277357 Eh
Sum of electronic and thermal Energies -938.257158 Eh
Sum of electronic and thermal Enthalpies -938.256214 Eh
Sum of electronic and thermal Free Energies -938.325755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4132 0.8568 0.9082 2.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6578 -104.8156 -116.6627 3.2063 0.4993 3.1070

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