GENERAL INFO

Title: 000201531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -933.888656115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0546 -5.0536 0.5821 5.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0696 -102.9068 -120.4617 2.0681 3.2958 -3.4173

JOB |

Energies

Energy Value Units
SCF Done: -933.888643744 Eh
Zero-point correction 0.249825 Eh
Thermal correction to Energy 0.267367 Eh
Thermal correction to Enthalpy 0.268311 Eh
Thermal correction to Gibbs Free Energy 0.201396 Eh
Sum of electronic and zero-point Energies -933.638819 Eh
Sum of electronic and thermal Energies -933.621277 Eh
Sum of electronic and thermal Enthalpies -933.620333 Eh
Sum of electronic and thermal Free Energies -933.687248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6809 5.2855 -0.2894 5.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8633 -103.4826 -120.8986 -1.6007 -2.3967 -2.6654

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