GENERAL INFO

Title: 000065062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 5
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: -913.284499493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3258 -0.6300 2.7614 5.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0547 -119.8541 -106.4784 0.1791 6.8519 -4.4255

JOB |

Energies

Energy Value Units
SCF Done: -913.284506218 Eh
Zero-point correction 0.269086 Eh
Thermal correction to Energy 0.287373 Eh
Thermal correction to Enthalpy 0.288317 Eh
Thermal correction to Gibbs Free Energy 0.221797 Eh
Sum of electronic and zero-point Energies -913.015420 Eh
Sum of electronic and thermal Energies -912.997133 Eh
Sum of electronic and thermal Enthalpies -912.996189 Eh
Sum of electronic and thermal Free Energies -913.062710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3552 0.6472 2.7108 5.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4179 -119.7156 -106.7620 0.1939 -6.6984 4.5757

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