GENERAL INFO

Title: 000117183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -673.221068864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0656 -1.0496 -4.1737 4.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1195 -86.0422 -87.5102 2.7627 6.3729 -6.3690

JOB |

Energies

Energy Value Units
SCF Done: -673.221059318 Eh
Zero-point correction 0.302513 Eh
Thermal correction to Energy 0.320980 Eh
Thermal correction to Enthalpy 0.321924 Eh
Thermal correction to Gibbs Free Energy 0.254717 Eh
Sum of electronic and zero-point Energies -672.918546 Eh
Sum of electronic and thermal Energies -672.900080 Eh
Sum of electronic and thermal Enthalpies -672.899136 Eh
Sum of electronic and thermal Free Energies -672.966342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1568 1.1564 4.1427 4.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7625 -86.6180 -87.5824 -2.6230 -6.1161 -6.7535

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