GENERAL INFO

Title: 000107296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 5
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: -893.677661521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7134 -0.2117 -0.7929 4.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3140 -106.7119 -103.1750 -8.3890 -10.2183 1.4243

JOB |

Energies

Energy Value Units
SCF Done: -893.677619280 Eh
Zero-point correction 0.214136 Eh
Thermal correction to Energy 0.230203 Eh
Thermal correction to Enthalpy 0.231147 Eh
Thermal correction to Gibbs Free Energy 0.166834 Eh
Sum of electronic and zero-point Energies -893.463483 Eh
Sum of electronic and thermal Energies -893.447417 Eh
Sum of electronic and thermal Enthalpies -893.446473 Eh
Sum of electronic and thermal Free Energies -893.510786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7462 -0.3893 0.4570 4.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8742 -104.9831 -103.9509 -3.7315 12.1284 -2.8185

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