GENERAL INFO

Title: 000101242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80913
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: -743.374834458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8586 3.1720 -2.3040 4.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2740 -87.9822 -92.3160 3.2523 -5.5346 -4.3519

JOB |

Energies

Energy Value Units
SCF Done: -743.374814012 Eh
Zero-point correction 0.205764 Eh
Thermal correction to Energy 0.219187 Eh
Thermal correction to Enthalpy 0.220132 Eh
Thermal correction to Gibbs Free Energy 0.164818 Eh
Sum of electronic and zero-point Energies -743.169050 Eh
Sum of electronic and thermal Energies -743.155627 Eh
Sum of electronic and thermal Enthalpies -743.154682 Eh
Sum of electronic and thermal Free Energies -743.209996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0442 3.8738 0.1020 4.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2472 -86.4749 -95.2291 5.2724 -0.0558 0.1930

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