GENERAL INFO

Title: 000179121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110309
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: -781.658460333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8843 -1.8348 0.2169 2.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0394 -82.9928 -98.5171 0.4158 -11.8318 -5.6487

JOB |

Energies

Energy Value Units
SCF Done: -781.658508735 Eh
Zero-point correction 0.225370 Eh
Thermal correction to Energy 0.240780 Eh
Thermal correction to Enthalpy 0.241724 Eh
Thermal correction to Gibbs Free Energy 0.183078 Eh
Sum of electronic and zero-point Energies -781.433139 Eh
Sum of electronic and thermal Energies -781.417729 Eh
Sum of electronic and thermal Enthalpies -781.416785 Eh
Sum of electronic and thermal Free Energies -781.475430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7648 -1.8797 -0.2765 2.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7336 -83.6725 -98.6103 0.5247 -11.6900 5.3080

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