GENERAL INFO

Title: 000044937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28495
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: -673.219235951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4486 -0.1456 4.2475 4.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3480 -83.9312 -89.1575 -0.1012 6.5175 4.8514

JOB |

Energies

Energy Value Units
SCF Done: -673.219248017 Eh
Zero-point correction 0.302906 Eh
Thermal correction to Energy 0.321261 Eh
Thermal correction to Enthalpy 0.322205 Eh
Thermal correction to Gibbs Free Energy 0.254857 Eh
Sum of electronic and zero-point Energies -672.916342 Eh
Sum of electronic and thermal Energies -672.897987 Eh
Sum of electronic and thermal Enthalpies -672.897043 Eh
Sum of electronic and thermal Free Energies -672.964391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5153 0.1176 4.2407 4.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1080 -83.8856 -89.7190 0.0907 -6.4353 -4.9499

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