GENERAL INFO

Title: 000280969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O4
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: -763.218026947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 1.7983 -0.4389 1.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1477 -80.1111 -95.9554 9.3409 0.2351 2.3713

JOB |

Energies

Energy Value Units
SCF Done: -763.218046998 Eh
Zero-point correction 0.274117 Eh
Thermal correction to Energy 0.292433 Eh
Thermal correction to Enthalpy 0.293377 Eh
Thermal correction to Gibbs Free Energy 0.224791 Eh
Sum of electronic and zero-point Energies -762.943930 Eh
Sum of electronic and thermal Energies -762.925614 Eh
Sum of electronic and thermal Enthalpies -762.924670 Eh
Sum of electronic and thermal Free Energies -762.993256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0134 -1.7769 -0.5188 1.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3464 -79.8649 -96.1637 8.9613 0.3625 -1.7697

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