GENERAL INFO

Title: 000169314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102867
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: -857.811574511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2610 -0.1514 0.5059 2.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2509 -92.0905 -110.9854 -5.4065 -7.1948 7.0712

JOB |

Energies

Energy Value Units
SCF Done: -857.811566580 Eh
Zero-point correction 0.238630 Eh
Thermal correction to Energy 0.255207 Eh
Thermal correction to Enthalpy 0.256151 Eh
Thermal correction to Gibbs Free Energy 0.191543 Eh
Sum of electronic and zero-point Energies -857.572936 Eh
Sum of electronic and thermal Energies -857.556360 Eh
Sum of electronic and thermal Enthalpies -857.555416 Eh
Sum of electronic and thermal Free Energies -857.620024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2586 0.1114 -0.5266 2.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3442 -91.8315 -111.4751 5.5889 6.8679 6.4114

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