GENERAL INFO

Title: 000269627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.554981679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0484 3.3571 0.6942 7.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9507 -91.8561 -94.0487 22.6800 8.7986 -1.4763

JOB |

Energies

Energy Value Units
SCF Done: -781.554943774 Eh
Zero-point correction 0.223439 Eh
Thermal correction to Energy 0.239608 Eh
Thermal correction to Enthalpy 0.240552 Eh
Thermal correction to Gibbs Free Energy 0.176527 Eh
Sum of electronic and zero-point Energies -781.331505 Eh
Sum of electronic and thermal Energies -781.315336 Eh
Sum of electronic and thermal Enthalpies -781.314392 Eh
Sum of electronic and thermal Free Energies -781.378417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0734 -3.3465 0.4478 7.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1807 -93.1114 -93.1154 23.8860 -2.6796 0.6723

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