GENERAL INFO

Title: 000002158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 1 O 6
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: -1054.40331867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8746 0.8311 -1.2013 7.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5142 -127.7916 -120.1798 -8.1757 1.5069 4.8318

JOB |

Energies

Energy Value Units
SCF Done: -1054.40326856 Eh
Zero-point correction 0.405927 Eh
Thermal correction to Energy 0.428826 Eh
Thermal correction to Enthalpy 0.429770 Eh
Thermal correction to Gibbs Free Energy 0.353413 Eh
Sum of electronic and zero-point Energies -1053.997342 Eh
Sum of electronic and thermal Energies -1053.974443 Eh
Sum of electronic and thermal Enthalpies -1053.973499 Eh
Sum of electronic and thermal Free Energies -1054.049855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8670 0.9474 -1.1512 7.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6487 -127.3669 -120.9775 -8.9143 1.2489 5.3093

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