GENERAL INFO

Title: 000284987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179476
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: -628.019801591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0466 1.9362 0.7623 3.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1731 -71.2017 -76.8500 -0.7141 3.1519 -1.3929

JOB |

Energies

Energy Value Units
SCF Done: -628.019801145 Eh
Zero-point correction 0.165860 Eh
Thermal correction to Energy 0.177778 Eh
Thermal correction to Enthalpy 0.178723 Eh
Thermal correction to Gibbs Free Energy 0.127208 Eh
Sum of electronic and zero-point Energies -627.853941 Eh
Sum of electronic and thermal Energies -627.842023 Eh
Sum of electronic and thermal Enthalpies -627.841079 Eh
Sum of electronic and thermal Free Energies -627.892593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0556 1.8981 0.8200 3.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0086 -70.9730 -76.9634 -1.0974 3.2415 -1.2334

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