GENERAL INFO

Title: 000196856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117426
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: -932.902509448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7587 -6.3555 1.6998 6.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0946 -127.3339 -106.8966 8.9768 -3.7342 4.4420

JOB |

Energies

Energy Value Units
SCF Done: -932.902487463 Eh
Zero-point correction 0.241152 Eh
Thermal correction to Energy 0.259046 Eh
Thermal correction to Enthalpy 0.259990 Eh
Thermal correction to Gibbs Free Energy 0.193913 Eh
Sum of electronic and zero-point Energies -932.661336 Eh
Sum of electronic and thermal Energies -932.643442 Eh
Sum of electronic and thermal Enthalpies -932.642498 Eh
Sum of electronic and thermal Free Energies -932.708574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4932 -6.6187 0.5832 6.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3480 -128.8550 -106.0758 7.9101 -1.8280 0.9751

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