GENERAL INFO

Title: 000276125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO3
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: -628.027675880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2314 1.7120 1.6019 2.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2240 -77.5797 -79.1016 -17.0210 -9.1802 -1.9669

JOB |

Energies

Energy Value Units
SCF Done: -628.027649846 Eh
Zero-point correction 0.165168 Eh
Thermal correction to Energy 0.176795 Eh
Thermal correction to Enthalpy 0.177739 Eh
Thermal correction to Gibbs Free Energy 0.125982 Eh
Sum of electronic and zero-point Energies -627.862482 Eh
Sum of electronic and thermal Energies -627.850855 Eh
Sum of electronic and thermal Enthalpies -627.849911 Eh
Sum of electronic and thermal Free Energies -627.901667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0770 2.1978 1.0116 2.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6165 -76.7234 -77.4450 -20.4665 -4.1530 -1.1861

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