GENERAL INFO

Title: 000260096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO
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: -633.505938462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3706 3.4232 -0.8646 3.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0410 -88.4382 -90.0564 -9.7313 2.5947 2.3012

JOB |

Energies

Energy Value Units
SCF Done: -633.505909703 Eh
Zero-point correction 0.247886 Eh
Thermal correction to Energy 0.261660 Eh
Thermal correction to Enthalpy 0.262604 Eh
Thermal correction to Gibbs Free Energy 0.206703 Eh
Sum of electronic and zero-point Energies -633.258023 Eh
Sum of electronic and thermal Energies -633.244250 Eh
Sum of electronic and thermal Enthalpies -633.243306 Eh
Sum of electronic and thermal Free Energies -633.299207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3107 3.2053 1.5331 3.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4608 -87.7795 -91.4386 8.7461 3.9254 -2.5541

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