GENERAL INFO

Title: 000203102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120924
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: -1013.79899514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8395 2.5656 -2.1043 5.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3936 -127.2407 -126.0919 -0.2477 6.1389 2.5091

JOB |

Energies

Energy Value Units
SCF Done: -1013.79899365 Eh
Zero-point correction 0.344181 Eh
Thermal correction to Energy 0.365128 Eh
Thermal correction to Enthalpy 0.366072 Eh
Thermal correction to Gibbs Free Energy 0.290986 Eh
Sum of electronic and zero-point Energies -1013.454813 Eh
Sum of electronic and thermal Energies -1013.433866 Eh
Sum of electronic and thermal Enthalpies -1013.432922 Eh
Sum of electronic and thermal Free Energies -1013.508008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9680 2.9377 1.0553 5.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8721 -128.8340 -125.0662 0.7025 4.5610 -2.1381

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