GENERAL INFO

Title: 000209354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 5
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: -1013.75860922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3792 1.3213 1.8194 3.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0674 -107.0457 -133.0005 -12.5973 5.3186 -2.2089

JOB |

Energies

Energy Value Units
SCF Done: -1013.75860371 Eh
Zero-point correction 0.339088 Eh
Thermal correction to Energy 0.362056 Eh
Thermal correction to Enthalpy 0.363000 Eh
Thermal correction to Gibbs Free Energy 0.283135 Eh
Sum of electronic and zero-point Energies -1013.419516 Eh
Sum of electronic and thermal Energies -1013.396548 Eh
Sum of electronic and thermal Enthalpies -1013.395603 Eh
Sum of electronic and thermal Free Energies -1013.475469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3689 1.2655 -1.8717 3.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0805 -107.3111 -133.2327 12.8024 4.6071 1.6262

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