GENERAL INFO

Title: 000268672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3
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: -782.608273913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4640 -0.0712 0.5093 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4970 -92.8928 -108.8205 2.3827 4.7637 1.9613

JOB |

Energies

Energy Value Units
SCF Done: -782.608233093 Eh
Zero-point correction 0.234560 Eh
Thermal correction to Energy 0.249339 Eh
Thermal correction to Enthalpy 0.250284 Eh
Thermal correction to Gibbs Free Energy 0.191111 Eh
Sum of electronic and zero-point Energies -782.373673 Eh
Sum of electronic and thermal Energies -782.358894 Eh
Sum of electronic and thermal Enthalpies -782.357949 Eh
Sum of electronic and thermal Free Energies -782.417122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4290 -0.3662 -0.4807 1.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5882 -96.2254 -106.7031 -3.8670 -2.3425 -6.3030

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