GENERAL INFO

Title: 000042865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 4
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: -939.841470679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0774 0.8468 0.2108 3.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5146 -121.4325 -125.2429 -18.0690 -6.7547 8.3464

JOB |

Energies

Energy Value Units
SCF Done: -939.841337054 Eh
Zero-point correction 0.358456 Eh
Thermal correction to Energy 0.381006 Eh
Thermal correction to Enthalpy 0.381950 Eh
Thermal correction to Gibbs Free Energy 0.304208 Eh
Sum of electronic and zero-point Energies -939.482881 Eh
Sum of electronic and thermal Energies -939.460331 Eh
Sum of electronic and thermal Enthalpies -939.459387 Eh
Sum of electronic and thermal Free Energies -939.537129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0889 0.8200 0.1327 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4110 -118.9417 -127.2837 -19.0844 -4.5041 7.4851

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