GENERAL INFO

Title: 000296139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO3
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: -589.962822986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5679 -2.4995 1.2653 3.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7157 -80.5344 -67.4323 6.5009 -0.3444 -2.5969

JOB |

Energies

Energy Value Units
SCF Done: -589.962792513 Eh
Zero-point correction 0.160405 Eh
Thermal correction to Energy 0.170964 Eh
Thermal correction to Enthalpy 0.171908 Eh
Thermal correction to Gibbs Free Energy 0.122830 Eh
Sum of electronic and zero-point Energies -589.802387 Eh
Sum of electronic and thermal Energies -589.791828 Eh
Sum of electronic and thermal Enthalpies -589.790884 Eh
Sum of electronic and thermal Free Energies -589.839962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1084 -2.7974 1.4724 3.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0907 -78.4778 -67.3809 10.1832 -1.1557 -2.9087

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