GENERAL INFO

Title: 000066315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -595.866121532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1839 -0.7749 1.8894 2.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9794 -77.8788 -71.2525 -5.1584 -9.0105 -3.4128

JOB |

Energies

Energy Value Units
SCF Done: -595.866087555 Eh
Zero-point correction 0.268474 Eh
Thermal correction to Energy 0.284517 Eh
Thermal correction to Enthalpy 0.285462 Eh
Thermal correction to Gibbs Free Energy 0.223992 Eh
Sum of electronic and zero-point Energies -595.597614 Eh
Sum of electronic and thermal Energies -595.581570 Eh
Sum of electronic and thermal Enthalpies -595.580626 Eh
Sum of electronic and thermal Free Energies -595.642096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4414 0.7132 1.7284 2.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0879 -76.5167 -73.4193 -3.9644 10.4158 3.0364

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