GENERAL INFO

Title: 000021341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14411
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: -743.377014109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2134 4.0202 -0.9172 4.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1473 -86.0034 -96.2292 17.6798 -6.3102 -2.3683

JOB |

Energies

Energy Value Units
SCF Done: -743.377001721 Eh
Zero-point correction 0.206927 Eh
Thermal correction to Energy 0.220901 Eh
Thermal correction to Enthalpy 0.221845 Eh
Thermal correction to Gibbs Free Energy 0.162338 Eh
Sum of electronic and zero-point Energies -743.170075 Eh
Sum of electronic and thermal Energies -743.156101 Eh
Sum of electronic and thermal Enthalpies -743.155157 Eh
Sum of electronic and thermal Free Energies -743.214663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7424 -4.0607 0.0949 4.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5855 -80.4438 -96.7840 17.6399 1.6601 -0.3776

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