GENERAL INFO

Title: 000179369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110137
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: -594.475698579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7261 3.4919 -1.0055 3.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8841 -75.8633 -81.3702 -6.1100 2.3306 0.3574

JOB |

Energies

Energy Value Units
SCF Done: -594.475667171 Eh
Zero-point correction 0.233311 Eh
Thermal correction to Energy 0.247385 Eh
Thermal correction to Enthalpy 0.248329 Eh
Thermal correction to Gibbs Free Energy 0.190369 Eh
Sum of electronic and zero-point Energies -594.242356 Eh
Sum of electronic and thermal Energies -594.228283 Eh
Sum of electronic and thermal Enthalpies -594.227338 Eh
Sum of electronic and thermal Free Energies -594.285298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7371 -3.3694 -1.3544 3.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6384 -75.8582 -81.4964 -6.2806 -3.0650 0.0699

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