GENERAL INFO

Title: 000288860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183795
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: -632.312809974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2183 4.8909 0.4216 7.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8413 -92.8367 -90.7589 11.8655 1.0837 -0.2010

JOB |

Energies

Energy Value Units
SCF Done: -632.312802759 Eh
Zero-point correction 0.228409 Eh
Thermal correction to Energy 0.240531 Eh
Thermal correction to Enthalpy 0.241475 Eh
Thermal correction to Gibbs Free Energy 0.189813 Eh
Sum of electronic and zero-point Energies -632.084394 Eh
Sum of electronic and thermal Energies -632.072272 Eh
Sum of electronic and thermal Enthalpies -632.071328 Eh
Sum of electronic and thermal Free Energies -632.122990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1074 -5.0454 -0.1070 7.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9984 -93.6751 -90.7481 12.3748 0.4189 -0.2384

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