GENERAL INFO

Title: 000252514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3
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: -629.195482989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9919 -5.7650 -2.5485 6.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1880 -78.5424 -77.7775 -2.4466 -3.3470 2.0310

JOB |

Energies

Energy Value Units
SCF Done: -629.195519090 Eh
Zero-point correction 0.187667 Eh
Thermal correction to Energy 0.200733 Eh
Thermal correction to Enthalpy 0.201677 Eh
Thermal correction to Gibbs Free Energy 0.148074 Eh
Sum of electronic and zero-point Energies -629.007853 Eh
Sum of electronic and thermal Energies -628.994787 Eh
Sum of electronic and thermal Enthalpies -628.993842 Eh
Sum of electronic and thermal Free Energies -629.047445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0411 6.2871 0.0276 6.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4159 -73.1543 -79.6464 3.8438 0.0314 -0.0046

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