GENERAL INFO

Title: 000291736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO2
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: -628.948158021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6435 2.7984 -0.0010 3.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4222 -95.7231 -80.7271 -8.5943 0.0029 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -628.948181624 Eh
Zero-point correction 0.171216 Eh
Thermal correction to Energy 0.183598 Eh
Thermal correction to Enthalpy 0.184542 Eh
Thermal correction to Gibbs Free Energy 0.131671 Eh
Sum of electronic and zero-point Energies -628.776965 Eh
Sum of electronic and thermal Energies -628.764583 Eh
Sum of electronic and thermal Enthalpies -628.763639 Eh
Sum of electronic and thermal Free Energies -628.816511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5470 2.8530 0.0010 3.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1964 -95.3291 -80.7277 9.4064 0.0021 0.0019

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