GENERAL INFO

Title: 000257395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161887
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: -782.575569378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6971 -1.2951 -0.6311 3.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1814 -97.6796 -117.0233 -5.4336 6.5955 1.3756

JOB |

Energies

Energy Value Units
SCF Done: -782.575586812 Eh
Zero-point correction 0.229480 Eh
Thermal correction to Energy 0.246035 Eh
Thermal correction to Enthalpy 0.246979 Eh
Thermal correction to Gibbs Free Energy 0.183324 Eh
Sum of electronic and zero-point Energies -782.346106 Eh
Sum of electronic and thermal Energies -782.329552 Eh
Sum of electronic and thermal Enthalpies -782.328608 Eh
Sum of electronic and thermal Free Energies -782.392263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6409 -1.1774 1.0491 3.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2932 -113.1386 -99.6744 6.8725 5.0296 -7.8000

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