GENERAL INFO

Title: 000140266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -932.845468051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5866 -2.8813 -5.3778 6.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0876 -97.9591 -113.3621 -0.6732 9.9300 -0.9821

JOB |

Energies

Energy Value Units
SCF Done: -932.845413801 Eh
Zero-point correction 0.239445 Eh
Thermal correction to Energy 0.257967 Eh
Thermal correction to Enthalpy 0.258911 Eh
Thermal correction to Gibbs Free Energy 0.189831 Eh
Sum of electronic and zero-point Energies -932.605969 Eh
Sum of electronic and thermal Energies -932.587447 Eh
Sum of electronic and thermal Enthalpies -932.586503 Eh
Sum of electronic and thermal Free Energies -932.655583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6324 1.9805 5.3744 6.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7655 -99.5080 -111.9059 3.3011 -9.0501 1.3996

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