GENERAL INFO

Title: 000296919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189364
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: -632.325280948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5626 4.0341 0.5531 4.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5509 -86.4623 -92.4992 -6.6361 3.0200 0.2668

JOB |

Energies

Energy Value Units
SCF Done: -632.325274673 Eh
Zero-point correction 0.227195 Eh
Thermal correction to Energy 0.239854 Eh
Thermal correction to Enthalpy 0.240798 Eh
Thermal correction to Gibbs Free Energy 0.185835 Eh
Sum of electronic and zero-point Energies -632.098080 Eh
Sum of electronic and thermal Energies -632.085421 Eh
Sum of electronic and thermal Enthalpies -632.084477 Eh
Sum of electronic and thermal Free Energies -632.139440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6066 -4.0438 -0.4192 4.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3461 -86.6708 -92.5505 6.3689 -3.0724 0.2127

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