GENERAL INFO

Title: 000274683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169684
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: -761.834145536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8996 0.2236 -0.2485 1.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6594 -99.9620 -96.9587 1.6111 -4.0020 -4.8888

JOB |

Energies

Energy Value Units
SCF Done: -761.834122607 Eh
Zero-point correction 0.239242 Eh
Thermal correction to Energy 0.254598 Eh
Thermal correction to Enthalpy 0.255542 Eh
Thermal correction to Gibbs Free Energy 0.196236 Eh
Sum of electronic and zero-point Energies -761.594881 Eh
Sum of electronic and thermal Energies -761.579525 Eh
Sum of electronic and thermal Enthalpies -761.578580 Eh
Sum of electronic and thermal Free Energies -761.637887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7995 -0.2000 0.6648 1.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3706 -102.2598 -93.1613 2.0194 -2.5685 -3.6832

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