GENERAL INFO

Title: 000242216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146204
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: -632.316401394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0213 -2.7777 0.3374 3.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8697 -89.3512 -85.5464 -1.8072 3.9822 0.0279

JOB |

Energies

Energy Value Units
SCF Done: -632.316388417 Eh
Zero-point correction 0.225908 Eh
Thermal correction to Energy 0.239263 Eh
Thermal correction to Enthalpy 0.240207 Eh
Thermal correction to Gibbs Free Energy 0.185069 Eh
Sum of electronic and zero-point Energies -632.090480 Eh
Sum of electronic and thermal Energies -632.077125 Eh
Sum of electronic and thermal Enthalpies -632.076181 Eh
Sum of electronic and thermal Free Energies -632.131320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0330 -2.7288 0.5808 3.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8010 -89.1906 -85.7561 -1.3673 3.6878 0.4511

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