GENERAL INFO

Title: 000292046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3
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: -743.328357623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7207 -1.6526 0.0711 2.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6398 -100.1492 -95.0318 -9.5208 0.2796 0.4128

JOB |

Energies

Energy Value Units
SCF Done: -743.328367329 Eh
Zero-point correction 0.203016 Eh
Thermal correction to Energy 0.217785 Eh
Thermal correction to Enthalpy 0.218729 Eh
Thermal correction to Gibbs Free Energy 0.160246 Eh
Sum of electronic and zero-point Energies -743.125351 Eh
Sum of electronic and thermal Energies -743.110582 Eh
Sum of electronic and thermal Enthalpies -743.109638 Eh
Sum of electronic and thermal Free Energies -743.168122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7671 -1.6043 0.0124 2.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4202 -100.8546 -95.0059 -8.3279 0.0871 0.1077

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