GENERAL INFO

Title: 000070832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -781.674673515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6425 2.2897 -1.6698 3.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4422 -89.6593 -89.6637 -3.1835 4.9242 4.2146

JOB |

Energies

Energy Value Units
SCF Done: -781.674674802 Eh
Zero-point correction 0.225792 Eh
Thermal correction to Energy 0.241746 Eh
Thermal correction to Enthalpy 0.242690 Eh
Thermal correction to Gibbs Free Energy 0.178105 Eh
Sum of electronic and zero-point Energies -781.448883 Eh
Sum of electronic and thermal Energies -781.432929 Eh
Sum of electronic and thermal Enthalpies -781.431985 Eh
Sum of electronic and thermal Free Energies -781.496570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6169 2.3003 1.6801 3.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8281 -89.7263 -89.8441 2.8353 4.7047 -4.3644

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