GENERAL INFO

Title: 000299832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187758
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: -629.177952559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5749 4.1110 -0.0550 4.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8230 -88.8255 -80.0087 2.8697 -7.0226 2.8620

JOB |

Energies

Energy Value Units
SCF Done: -629.177942340 Eh
Zero-point correction 0.187233 Eh
Thermal correction to Energy 0.199876 Eh
Thermal correction to Enthalpy 0.200820 Eh
Thermal correction to Gibbs Free Energy 0.146733 Eh
Sum of electronic and zero-point Energies -628.990709 Eh
Sum of electronic and thermal Energies -628.978067 Eh
Sum of electronic and thermal Enthalpies -628.977123 Eh
Sum of electronic and thermal Free Energies -629.031210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5899 -4.0356 -0.7561 4.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3812 -89.2328 -82.6723 2.4772 5.1052 -4.7420

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