GENERAL INFO

Title: 000001670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/748
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: -743.580029854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1746 -1.2935 -0.6046 2.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9836 -76.0539 -89.2211 -13.4412 6.7327 3.6678

JOB |

Energies

Energy Value Units
SCF Done: -743.580048815 Eh
Zero-point correction 0.219560 Eh
Thermal correction to Energy 0.235005 Eh
Thermal correction to Enthalpy 0.235949 Eh
Thermal correction to Gibbs Free Energy 0.175897 Eh
Sum of electronic and zero-point Energies -743.360488 Eh
Sum of electronic and thermal Energies -743.345044 Eh
Sum of electronic and thermal Enthalpies -743.344100 Eh
Sum of electronic and thermal Free Energies -743.404152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2353 1.2707 0.3914 2.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4170 -75.3710 -90.6615 12.7653 -6.7234 3.7605

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