GENERAL INFO

Title: 000297780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O2
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: -651.008022565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8704 5.0754 -2.2651 6.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4936 -82.0481 -84.2131 0.3690 10.2000 0.7504

JOB |

Energies

Energy Value Units
SCF Done: -651.008017183 Eh
Zero-point correction 0.274402 Eh
Thermal correction to Energy 0.289719 Eh
Thermal correction to Enthalpy 0.290663 Eh
Thermal correction to Gibbs Free Energy 0.230075 Eh
Sum of electronic and zero-point Energies -650.733615 Eh
Sum of electronic and thermal Energies -650.718299 Eh
Sum of electronic and thermal Enthalpies -650.717354 Eh
Sum of electronic and thermal Free Energies -650.777942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9137 5.1723 1.9709 6.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5724 -82.6248 -84.0497 0.2847 10.1579 -1.0153

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