GENERAL INFO

Title: 000288424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO6
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: -1008.06261163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5743 1.1319 -5.1978 5.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7878 -97.9455 -126.7981 0.8779 -4.3493 -2.8094

JOB |

Energies

Energy Value Units
SCF Done: -1008.06263128 Eh
Zero-point correction 0.244302 Eh
Thermal correction to Energy 0.263594 Eh
Thermal correction to Enthalpy 0.264539 Eh
Thermal correction to Gibbs Free Energy 0.194870 Eh
Sum of electronic and zero-point Energies -1007.818329 Eh
Sum of electronic and thermal Energies -1007.799037 Eh
Sum of electronic and thermal Enthalpies -1007.798093 Eh
Sum of electronic and thermal Free Energies -1007.867761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6503 1.4977 -5.0654 5.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0234 -98.3137 -127.0542 0.4760 -7.4793 -1.7391

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