GENERAL INFO

Title: 000181535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 4
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: -857.772247559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0186 4.0311 0.1236 7.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8341 -100.3878 -106.2270 -8.7233 -0.6156 0.4628

JOB |

Energies

Energy Value Units
SCF Done: -857.772239877 Eh
Zero-point correction 0.238218 Eh
Thermal correction to Energy 0.254775 Eh
Thermal correction to Enthalpy 0.255720 Eh
Thermal correction to Gibbs Free Energy 0.193516 Eh
Sum of electronic and zero-point Energies -857.534021 Eh
Sum of electronic and thermal Energies -857.517464 Eh
Sum of electronic and thermal Enthalpies -857.516520 Eh
Sum of electronic and thermal Free Energies -857.578724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0715 3.9454 -0.2433 7.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2861 -100.3654 -106.2604 9.0727 -0.4460 -0.1623

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