GENERAL INFO

Title: 000184460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 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: -782.600800140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4803 3.2930 1.6337 3.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8499 -91.1745 -100.6342 2.6030 2.7576 4.5914

JOB |

Energies

Energy Value Units
SCF Done: -782.600859422 Eh
Zero-point correction 0.233352 Eh
Thermal correction to Energy 0.248703 Eh
Thermal correction to Enthalpy 0.249648 Eh
Thermal correction to Gibbs Free Energy 0.188210 Eh
Sum of electronic and zero-point Energies -782.367507 Eh
Sum of electronic and thermal Energies -782.352156 Eh
Sum of electronic and thermal Enthalpies -782.351212 Eh
Sum of electronic and thermal Free Energies -782.412649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1148 -3.4365 1.6292 3.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2581 -91.0345 -100.6227 2.3562 -1.9896 -4.9058

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