GENERAL INFO

Title: 000227824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO3
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: -705.309252257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2800 -2.8636 -1.6376 4.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7819 -83.7024 -90.0303 -4.0000 -1.1658 -1.3812

JOB |

Energies

Energy Value Units
SCF Done: -705.309243136 Eh
Zero-point correction 0.199372 Eh
Thermal correction to Energy 0.213323 Eh
Thermal correction to Enthalpy 0.214267 Eh
Thermal correction to Gibbs Free Energy 0.156260 Eh
Sum of electronic and zero-point Energies -705.109872 Eh
Sum of electronic and thermal Energies -705.095920 Eh
Sum of electronic and thermal Enthalpies -705.094976 Eh
Sum of electronic and thermal Free Energies -705.152983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3989 3.1341 -0.7087 4.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9230 -84.7622 -89.0198 -4.5050 0.7482 3.4417

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