GENERAL INFO

Title: 000157885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 1
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: -574.587764231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3360 -3.7742 -2.4664 4.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5330 -76.5744 -80.4765 -0.1223 1.6553 -2.9421

JOB |

Energies

Energy Value Units
SCF Done: -574.587761409 Eh
Zero-point correction 0.245943 Eh
Thermal correction to Energy 0.259875 Eh
Thermal correction to Enthalpy 0.260819 Eh
Thermal correction to Gibbs Free Energy 0.203385 Eh
Sum of electronic and zero-point Energies -574.341818 Eh
Sum of electronic and thermal Energies -574.327886 Eh
Sum of electronic and thermal Enthalpies -574.326942 Eh
Sum of electronic and thermal Free Energies -574.384376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3816 3.9951 2.0832 4.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5744 -77.3839 -79.8935 -0.1135 -1.7593 -3.3675

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