GENERAL INFO

Title: 000058910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 3
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: -761.741723641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9285 2.2364 -0.2280 2.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9077 -81.8160 -96.7275 7.6913 -1.5865 -1.7589

JOB |

Energies

Energy Value Units
SCF Done: -761.741723744 Eh
Zero-point correction 0.238774 Eh
Thermal correction to Energy 0.254332 Eh
Thermal correction to Enthalpy 0.255276 Eh
Thermal correction to Gibbs Free Energy 0.195088 Eh
Sum of electronic and zero-point Energies -761.502950 Eh
Sum of electronic and thermal Energies -761.487392 Eh
Sum of electronic and thermal Enthalpies -761.486448 Eh
Sum of electronic and thermal Free Energies -761.546636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1780 2.1274 0.0256 2.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0725 -83.1597 -96.9519 -6.1659 -0.0315 -0.0561

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