GENERAL INFO

Title: 000138699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 2
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: -594.386826642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6492 1.7391 0.0074 4.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8729 -74.1595 -80.5290 4.1373 0.9265 -1.4132

JOB |

Energies

Energy Value Units
SCF Done: -594.386831034 Eh
Zero-point correction 0.233924 Eh
Thermal correction to Energy 0.246339 Eh
Thermal correction to Enthalpy 0.247283 Eh
Thermal correction to Gibbs Free Energy 0.195933 Eh
Sum of electronic and zero-point Energies -594.152907 Eh
Sum of electronic and thermal Energies -594.140492 Eh
Sum of electronic and thermal Enthalpies -594.139548 Eh
Sum of electronic and thermal Free Energies -594.190898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6654 1.6845 -0.1915 4.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2908 -73.8203 -80.7590 -3.8903 1.3793 0.6005

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