GENERAL INFO

Title: 000290971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO
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: -632.258569835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0259 -0.0357 0.2286 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3202 -90.5058 -85.5961 -9.3713 2.4639 -1.6024

JOB |

Energies

Energy Value Units
SCF Done: -632.258597370 Eh
Zero-point correction 0.223913 Eh
Thermal correction to Energy 0.237253 Eh
Thermal correction to Enthalpy 0.238197 Eh
Thermal correction to Gibbs Free Energy 0.182864 Eh
Sum of electronic and zero-point Energies -632.034684 Eh
Sum of electronic and thermal Energies -632.021344 Eh
Sum of electronic and thermal Enthalpies -632.020400 Eh
Sum of electronic and thermal Free Energies -632.075733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0260 -0.1316 0.1850 3.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3337 -86.7971 -88.9461 -9.1805 -4.5784 -2.6225

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