GENERAL INFO

Title: 000268240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO3
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: -704.147511407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2848 -2.4103 0.2532 2.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3995 -88.5336 -88.6794 -22.1780 2.5744 0.1025

JOB |

Energies

Energy Value Units
SCF Done: -704.147553564 Eh
Zero-point correction 0.178053 Eh
Thermal correction to Energy 0.190842 Eh
Thermal correction to Enthalpy 0.191786 Eh
Thermal correction to Gibbs Free Energy 0.137554 Eh
Sum of electronic and zero-point Energies -703.969500 Eh
Sum of electronic and thermal Energies -703.956712 Eh
Sum of electronic and thermal Enthalpies -703.955768 Eh
Sum of electronic and thermal Free Energies -704.010000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3413 2.3925 0.0203 2.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8245 -87.4067 -88.6572 22.7056 -0.0644 -0.0052

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