GENERAL INFO

Title: 000056260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 3
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: -837.952494702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4002 0.2994 -0.9437 1.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2033 -105.3696 -106.5429 9.3237 -4.1643 1.2541

JOB |

Energies

Energy Value Units
SCF Done: -837.952494309 Eh
Zero-point correction 0.252549 Eh
Thermal correction to Energy 0.268517 Eh
Thermal correction to Enthalpy 0.269461 Eh
Thermal correction to Gibbs Free Energy 0.205904 Eh
Sum of electronic and zero-point Energies -837.699945 Eh
Sum of electronic and thermal Energies -837.683977 Eh
Sum of electronic and thermal Enthalpies -837.683033 Eh
Sum of electronic and thermal Free Energies -837.746590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4188 0.4142 -0.8712 1.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3369 -104.4531 -107.2847 2.7637 9.4843 1.1605

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