GENERAL INFO

Title: 000229710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141379
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: -938.549715965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0686 4.8601 -0.1680 4.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2449 -118.6707 -126.9723 15.8901 -1.2762 1.0762

JOB |

Energies

Energy Value Units
SCF Done: -938.549713320 Eh
Zero-point correction 0.337029 Eh
Thermal correction to Energy 0.357289 Eh
Thermal correction to Enthalpy 0.358233 Eh
Thermal correction to Gibbs Free Energy 0.285792 Eh
Sum of electronic and zero-point Energies -938.212684 Eh
Sum of electronic and thermal Energies -938.192424 Eh
Sum of electronic and thermal Enthalpies -938.191480 Eh
Sum of electronic and thermal Free Energies -938.263921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0982 -4.8552 -0.1026 4.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1968 -118.5413 -126.9624 15.4480 0.8215 -1.3636

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