GENERAL INFO

Title: 000078735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: -857.955215508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5923 -2.1675 0.2144 2.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7784 -84.2275 -100.4822 -7.2592 1.8670 3.2178

JOB |

Energies

Energy Value Units
SCF Done: -857.955212218 Eh
Zero-point correction 0.250665 Eh
Thermal correction to Energy 0.269336 Eh
Thermal correction to Enthalpy 0.270280 Eh
Thermal correction to Gibbs Free Energy 0.204090 Eh
Sum of electronic and zero-point Energies -857.704547 Eh
Sum of electronic and thermal Energies -857.685876 Eh
Sum of electronic and thermal Enthalpies -857.684932 Eh
Sum of electronic and thermal Free Energies -857.751122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4980 2.1909 -0.2166 2.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0808 -84.7919 -100.5153 7.2865 -1.7215 3.4075

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