GENERAL INFO

Title: 000160129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -836.759465703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5144 -0.0194 -4.6830 6.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9306 -120.5672 -104.1332 0.0080 2.7626 0.0676

JOB |

Energies

Energy Value Units
SCF Done: -836.759467772 Eh
Zero-point correction 0.230742 Eh
Thermal correction to Energy 0.245485 Eh
Thermal correction to Enthalpy 0.246429 Eh
Thermal correction to Gibbs Free Energy 0.187335 Eh
Sum of electronic and zero-point Energies -836.528725 Eh
Sum of electronic and thermal Energies -836.513983 Eh
Sum of electronic and thermal Enthalpies -836.513038 Eh
Sum of electronic and thermal Free Energies -836.572132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5812 0.0052 -4.6177 6.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8617 -120.5673 -104.3004 0.0034 -3.2426 -0.0159

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