GENERAL INFO

Title: 000128617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 6
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: -988.412667424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6927 1.5071 -4.8948 5.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1620 -117.1308 -105.8437 18.7375 10.5642 -0.2698

JOB |

Energies

Energy Value Units
SCF Done: -988.412695467 Eh
Zero-point correction 0.274028 Eh
Thermal correction to Energy 0.293205 Eh
Thermal correction to Enthalpy 0.294149 Eh
Thermal correction to Gibbs Free Energy 0.224298 Eh
Sum of electronic and zero-point Energies -988.138667 Eh
Sum of electronic and thermal Energies -988.119490 Eh
Sum of electronic and thermal Enthalpies -988.118546 Eh
Sum of electronic and thermal Free Energies -988.188397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0590 1.9133 -4.6831 5.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9211 -115.2831 -106.7595 17.4408 12.9217 -1.3346

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