GENERAL INFO

Title: 000255496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156481
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: -938.643852997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4673 -2.8225 -0.8148 4.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2627 -96.1589 -128.0449 18.3720 3.0853 0.2914

JOB |

Energies

Energy Value Units
SCF Done: -938.643890091 Eh
Zero-point correction 0.338851 Eh
Thermal correction to Energy 0.359708 Eh
Thermal correction to Enthalpy 0.360652 Eh
Thermal correction to Gibbs Free Energy 0.288316 Eh
Sum of electronic and zero-point Energies -938.305039 Eh
Sum of electronic and thermal Energies -938.284183 Eh
Sum of electronic and thermal Enthalpies -938.283238 Eh
Sum of electronic and thermal Free Energies -938.355575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7731 -2.5192 -0.2609 4.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0577 -92.8277 -127.7246 14.6154 1.2944 -1.4292

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