GENERAL INFO

Title: 000040512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 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: -727.255196578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7345 -3.5833 3.6288 5.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8294 -107.9541 -95.7482 14.3275 4.9624 0.0507

JOB |

Energies

Energy Value Units
SCF Done: -727.255125551 Eh
Zero-point correction 0.295963 Eh
Thermal correction to Energy 0.314897 Eh
Thermal correction to Enthalpy 0.315841 Eh
Thermal correction to Gibbs Free Energy 0.243901 Eh
Sum of electronic and zero-point Energies -726.959163 Eh
Sum of electronic and thermal Energies -726.940229 Eh
Sum of electronic and thermal Enthalpies -726.939285 Eh
Sum of electronic and thermal Free Energies -727.011224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9826 3.2353 -3.8874 5.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8099 -107.3132 -95.3593 -14.8354 -4.4901 2.2541

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