GENERAL INFO

Title: 000116380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -710.113145508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0646 2.1770 1.1739 2.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5047 -109.4035 -87.2348 0.4208 -0.1038 3.3809

JOB |

Energies

Energy Value Units
SCF Done: -710.113182571 Eh
Zero-point correction 0.287457 Eh
Thermal correction to Energy 0.303416 Eh
Thermal correction to Enthalpy 0.304360 Eh
Thermal correction to Gibbs Free Energy 0.245025 Eh
Sum of electronic and zero-point Energies -709.825725 Eh
Sum of electronic and thermal Energies -709.809767 Eh
Sum of electronic and thermal Enthalpies -709.808823 Eh
Sum of electronic and thermal Free Energies -709.868157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0459 -2.4273 -0.4773 2.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5032 -105.3513 -90.9998 -0.3087 0.2103 9.2841

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