GENERAL INFO

Title: 000214635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO3
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: -702.852502401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7193 -3.0404 -0.0004 6.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2821 -87.8785 -86.7885 6.8975 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -702.852512448 Eh
Zero-point correction 0.153403 Eh
Thermal correction to Energy 0.166009 Eh
Thermal correction to Enthalpy 0.166953 Eh
Thermal correction to Gibbs Free Energy 0.114082 Eh
Sum of electronic and zero-point Energies -702.699109 Eh
Sum of electronic and thermal Energies -702.686504 Eh
Sum of electronic and thermal Enthalpies -702.685560 Eh
Sum of electronic and thermal Free Energies -702.738430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5976 3.2587 -0.0004 6.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4620 -87.2147 -86.7883 6.6841 0.0003 -0.0005

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