GENERAL INFO

Title: 000265524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166553
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: -781.420542560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7126 -0.6408 2.0501 5.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8336 -90.6469 -105.5559 5.0083 -9.3986 1.3446

JOB |

Energies

Energy Value Units
SCF Done: -781.420549015 Eh
Zero-point correction 0.210300 Eh
Thermal correction to Energy 0.225396 Eh
Thermal correction to Enthalpy 0.226340 Eh
Thermal correction to Gibbs Free Energy 0.165509 Eh
Sum of electronic and zero-point Energies -781.210249 Eh
Sum of electronic and thermal Energies -781.195153 Eh
Sum of electronic and thermal Enthalpies -781.194209 Eh
Sum of electronic and thermal Free Energies -781.255040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7453 -0.4683 -2.0214 5.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1211 -90.9349 -104.9513 -3.7837 -9.9730 0.4182

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