GENERAL INFO

Title: 000233440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.463589800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5380 3.0222 -2.5290 4.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1484 -92.1675 -91.6467 7.5730 -5.3186 1.9273

JOB |

Energies

Energy Value Units
SCF Done: -707.463623985 Eh
Zero-point correction 0.230715 Eh
Thermal correction to Energy 0.244524 Eh
Thermal correction to Enthalpy 0.245468 Eh
Thermal correction to Gibbs Free Energy 0.188728 Eh
Sum of electronic and zero-point Energies -707.232909 Eh
Sum of electronic and thermal Energies -707.219100 Eh
Sum of electronic and thermal Enthalpies -707.218156 Eh
Sum of electronic and thermal Free Energies -707.274896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4097 -3.7462 -1.4602 4.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5099 -93.8421 -90.1925 8.7660 2.3264 -1.0243

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