GENERAL INFO

Title: 000237701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144321
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: -938.647457819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5761 -2.7443 -1.5698 4.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7640 -120.4841 -117.1639 -0.6575 0.6513 10.9911

JOB |

Energies

Energy Value Units
SCF Done: -938.647423502 Eh
Zero-point correction 0.334143 Eh
Thermal correction to Energy 0.356148 Eh
Thermal correction to Enthalpy 0.357092 Eh
Thermal correction to Gibbs Free Energy 0.281357 Eh
Sum of electronic and zero-point Energies -938.313280 Eh
Sum of electronic and thermal Energies -938.291276 Eh
Sum of electronic and thermal Enthalpies -938.290332 Eh
Sum of electronic and thermal Free Energies -938.366067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7523 2.9462 0.1502 4.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6361 -109.6655 -128.2967 -1.6226 -2.2981 -5.8971

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