GENERAL INFO

Title: 000105432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -838.003459526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0392 -1.7341 2.3352 6.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9603 -79.7571 -102.2009 10.1526 1.9401 -1.6391

JOB |

Energies

Energy Value Units
SCF Done: -838.003450220 Eh
Zero-point correction 0.262272 Eh
Thermal correction to Energy 0.280502 Eh
Thermal correction to Enthalpy 0.281446 Eh
Thermal correction to Gibbs Free Energy 0.214822 Eh
Sum of electronic and zero-point Energies -837.741178 Eh
Sum of electronic and thermal Energies -837.722948 Eh
Sum of electronic and thermal Enthalpies -837.722004 Eh
Sum of electronic and thermal Free Energies -837.788628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1369 -1.5849 -2.1816 6.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0569 -79.7918 -102.0843 -9.8991 2.2875 3.0884

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