GENERAL INFO

Title: 000141088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73629
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: -781.572789483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0882 -1.7708 1.1305 6.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1154 -84.7349 -94.8533 8.4126 4.0889 -1.0427

JOB |

Energies

Energy Value Units
SCF Done: -781.572826422 Eh
Zero-point correction 0.224300 Eh
Thermal correction to Energy 0.240380 Eh
Thermal correction to Enthalpy 0.241324 Eh
Thermal correction to Gibbs Free Energy 0.177627 Eh
Sum of electronic and zero-point Energies -781.348527 Eh
Sum of electronic and thermal Energies -781.332447 Eh
Sum of electronic and thermal Enthalpies -781.331503 Eh
Sum of electronic and thermal Free Energies -781.395199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0452 2.0074 -0.9489 6.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1201 -84.8046 -94.7379 -8.0212 -4.8345 0.8052

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