GENERAL INFO

Title: 000030988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 4
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: -802.506317771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1622 -0.3122 0.0942 0.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7262 -90.9903 -100.4875 3.9971 16.9710 -10.8335

JOB |

Energies

Energy Value Units
SCF Done: -802.506320550 Eh
Zero-point correction 0.303113 Eh
Thermal correction to Energy 0.322716 Eh
Thermal correction to Enthalpy 0.323660 Eh
Thermal correction to Gibbs Free Energy 0.251369 Eh
Sum of electronic and zero-point Energies -802.203208 Eh
Sum of electronic and thermal Energies -802.183605 Eh
Sum of electronic and thermal Enthalpies -802.182661 Eh
Sum of electronic and thermal Free Energies -802.254952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2559 -0.2427 -0.0924 0.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4171 -92.1384 -102.6643 -1.9345 11.9465 15.6465

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