GENERAL INFO

Title: 000116374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93577
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: -788.627495998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -2.1691 -0.7451 2.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0345 -109.2763 -115.1004 -0.0142 -0.0161 -11.1544

JOB |

Energies

Energy Value Units
SCF Done: -788.627475909 Eh
Zero-point correction 0.343252 Eh
Thermal correction to Energy 0.363438 Eh
Thermal correction to Enthalpy 0.364382 Eh
Thermal correction to Gibbs Free Energy 0.289877 Eh
Sum of electronic and zero-point Energies -788.284224 Eh
Sum of electronic and thermal Energies -788.264038 Eh
Sum of electronic and thermal Enthalpies -788.263094 Eh
Sum of electronic and thermal Free Energies -788.337599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.1553 0.7842 2.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0346 -108.8682 -115.4428 -0.0064 0.0138 10.9600

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