GENERAL INFO

Title: 000223143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3
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: -761.676419648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5004 -5.0697 0.2716 6.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0620 -95.4692 -94.8494 9.5792 3.6789 -1.2996

JOB |

Energies

Energy Value Units
SCF Done: -761.676414758 Eh
Zero-point correction 0.235648 Eh
Thermal correction to Energy 0.251759 Eh
Thermal correction to Enthalpy 0.252703 Eh
Thermal correction to Gibbs Free Energy 0.188894 Eh
Sum of electronic and zero-point Energies -761.440766 Eh
Sum of electronic and thermal Energies -761.424656 Eh
Sum of electronic and thermal Enthalpies -761.423712 Eh
Sum of electronic and thermal Free Energies -761.487521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5385 5.0381 0.2232 6.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4354 -95.1554 -94.9965 10.1972 -3.7897 1.4256

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