GENERAL INFO

Title: 000084256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -878.589805770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9051 -6.0673 1.8353 6.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2711 -90.0124 -109.3302 -5.5281 -10.1954 2.3026

JOB |

Energies

Energy Value Units
SCF Done: -878.589831130 Eh
Zero-point correction 0.312647 Eh
Thermal correction to Energy 0.334382 Eh
Thermal correction to Enthalpy 0.335327 Eh
Thermal correction to Gibbs Free Energy 0.256325 Eh
Sum of electronic and zero-point Energies -878.277184 Eh
Sum of electronic and thermal Energies -878.255449 Eh
Sum of electronic and thermal Enthalpies -878.254505 Eh
Sum of electronic and thermal Free Energies -878.333506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9666 5.5335 -3.0735 6.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0273 -89.4459 -108.9811 8.1226 10.3014 -1.4009

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