GENERAL INFO

Title: 000021338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -743.712294935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7638 -0.7885 -0.3855 4.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3990 -68.6317 -91.4788 -6.1162 -3.2888 1.6268

JOB |

Energies

Energy Value Units
SCF Done: -743.712270718 Eh
Zero-point correction 0.219279 Eh
Thermal correction to Energy 0.233588 Eh
Thermal correction to Enthalpy 0.234532 Eh
Thermal correction to Gibbs Free Energy 0.177412 Eh
Sum of electronic and zero-point Energies -743.492992 Eh
Sum of electronic and thermal Energies -743.478683 Eh
Sum of electronic and thermal Enthalpies -743.477738 Eh
Sum of electronic and thermal Free Energies -743.534859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3159 0.7683 -0.0114 4.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1216 -69.4868 -91.7850 -2.7275 0.0494 -0.0440

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