GENERAL INFO

Title: 000076500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 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: -790.961451431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4256 2.2533 -0.7770 3.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8904 -113.2068 -105.0140 -2.0784 3.4558 -3.4754

JOB |

Energies

Energy Value Units
SCF Done: -790.961429939 Eh
Zero-point correction 0.387898 Eh
Thermal correction to Energy 0.410121 Eh
Thermal correction to Enthalpy 0.411065 Eh
Thermal correction to Gibbs Free Energy 0.333070 Eh
Sum of electronic and zero-point Energies -790.573532 Eh
Sum of electronic and thermal Energies -790.551309 Eh
Sum of electronic and thermal Enthalpies -790.550364 Eh
Sum of electronic and thermal Free Energies -790.628360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4016 2.2601 0.8300 3.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1140 -113.4105 -104.8752 1.6989 3.4074 3.2707

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