GENERAL INFO

Title: 000260317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159593
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: -633.509395861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0690 3.8234 -1.5603 4.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3819 -84.2716 -92.7851 -2.0165 2.3171 1.4861

JOB |

Energies

Energy Value Units
SCF Done: -633.509388801 Eh
Zero-point correction 0.248437 Eh
Thermal correction to Energy 0.262147 Eh
Thermal correction to Enthalpy 0.263091 Eh
Thermal correction to Gibbs Free Energy 0.207418 Eh
Sum of electronic and zero-point Energies -633.260952 Eh
Sum of electronic and thermal Energies -633.247242 Eh
Sum of electronic and thermal Enthalpies -633.246297 Eh
Sum of electronic and thermal Free Energies -633.301971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0689 3.8589 -1.4706 4.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5855 -84.7961 -92.7571 -1.6379 2.0912 1.8204

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