GENERAL INFO

Title: 000067240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 3
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: -743.387338307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6103 -2.3754 -0.0001 2.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0929 -81.5802 -97.7151 -14.4699 -0.0017 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -743.387317781 Eh
Zero-point correction 0.206404 Eh
Thermal correction to Energy 0.220662 Eh
Thermal correction to Enthalpy 0.221606 Eh
Thermal correction to Gibbs Free Energy 0.164320 Eh
Sum of electronic and zero-point Energies -743.180913 Eh
Sum of electronic and thermal Energies -743.166656 Eh
Sum of electronic and thermal Enthalpies -743.165712 Eh
Sum of electronic and thermal Free Energies -743.222998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6473 -2.3656 0.0001 2.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8293 -82.3492 -97.7148 14.1451 -0.0017 -0.0001

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