GENERAL INFO

Title: 000213581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124747
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: -938.632376673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1940 -3.0733 0.1195 3.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5332 -115.9446 -125.6796 -2.4497 11.1801 -7.7522

JOB |

Energies

Energy Value Units
SCF Done: -938.632462896 Eh
Zero-point correction 0.334306 Eh
Thermal correction to Energy 0.356242 Eh
Thermal correction to Enthalpy 0.357186 Eh
Thermal correction to Gibbs Free Energy 0.282368 Eh
Sum of electronic and zero-point Energies -938.298157 Eh
Sum of electronic and thermal Energies -938.276221 Eh
Sum of electronic and thermal Enthalpies -938.275276 Eh
Sum of electronic and thermal Free Energies -938.350094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9396 2.9270 -0.2121 3.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6842 -117.5126 -124.0812 2.1792 -13.2728 -5.3278

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