GENERAL INFO

Title: 000067064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -743.479735685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0284 7.5697 -0.1564 8.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1340 -92.3045 -89.9765 8.5059 0.8633 0.3866

JOB |

Energies

Energy Value Units
SCF Done: -743.479736183 Eh
Zero-point correction 0.218151 Eh
Thermal correction to Energy 0.233540 Eh
Thermal correction to Enthalpy 0.234484 Eh
Thermal correction to Gibbs Free Energy 0.174356 Eh
Sum of electronic and zero-point Energies -743.261585 Eh
Sum of electronic and thermal Energies -743.246196 Eh
Sum of electronic and thermal Enthalpies -743.245252 Eh
Sum of electronic and thermal Free Energies -743.305380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8083 -7.6554 0.0643 8.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8981 -91.5811 -89.7294 7.7254 -2.0749 -1.0419

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