GENERAL INFO

Title: 000091873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 1 O 3
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: -788.608115532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6249 3.1987 4.3961 5.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1021 -106.7105 -106.8327 5.6274 6.3118 -4.9759

JOB |

Energies

Energy Value Units
SCF Done: -788.608043515 Eh
Zero-point correction 0.344030 Eh
Thermal correction to Energy 0.362734 Eh
Thermal correction to Enthalpy 0.363678 Eh
Thermal correction to Gibbs Free Energy 0.296400 Eh
Sum of electronic and zero-point Energies -788.264013 Eh
Sum of electronic and thermal Energies -788.245309 Eh
Sum of electronic and thermal Enthalpies -788.244365 Eh
Sum of electronic and thermal Free Energies -788.311644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1366 5.2697 -0.9443 5.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5453 -112.2614 -102.2236 8.1118 -1.4122 2.0353

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