GENERAL INFO

Title: 000258155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO3
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: -781.321942841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1474 -3.5596 0.9120 3.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3288 -110.0557 -98.4270 -3.6294 0.5716 1.4776

JOB |

Energies

Energy Value Units
SCF Done: -781.321974284 Eh
Zero-point correction 0.211025 Eh
Thermal correction to Energy 0.225476 Eh
Thermal correction to Enthalpy 0.226421 Eh
Thermal correction to Gibbs Free Energy 0.168955 Eh
Sum of electronic and zero-point Energies -781.110949 Eh
Sum of electronic and thermal Energies -781.096498 Eh
Sum of electronic and thermal Enthalpies -781.095554 Eh
Sum of electronic and thermal Free Energies -781.153019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7876 2.9216 -1.7571 3.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3393 -105.4177 -99.8147 10.0544 -1.1575 3.8848

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