GENERAL INFO

Title: 000125806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65788
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: -932.903833070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 -1.7155 -2.9193 3.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3311 -92.7046 -98.0043 0.0645 0.0589 9.9404

JOB |

Energies

Energy Value Units
SCF Done: -932.903746712 Eh
Zero-point correction 0.239672 Eh
Thermal correction to Energy 0.255689 Eh
Thermal correction to Enthalpy 0.256633 Eh
Thermal correction to Gibbs Free Energy 0.195233 Eh
Sum of electronic and zero-point Energies -932.664075 Eh
Sum of electronic and thermal Energies -932.648058 Eh
Sum of electronic and thermal Enthalpies -932.647114 Eh
Sum of electronic and thermal Free Energies -932.708514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0138 -2.2076 2.5680 3.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3309 -89.9583 -100.5792 -0.1063 0.0833 -8.3737

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