GENERAL INFO

Title: 000246928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151327
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: -633.510608827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8269 -0.8080 -0.0199 2.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9942 -84.4991 -95.8381 -10.7626 -0.0731 0.0246

JOB |

Energies

Energy Value Units
SCF Done: -633.510611481 Eh
Zero-point correction 0.248548 Eh
Thermal correction to Energy 0.262840 Eh
Thermal correction to Enthalpy 0.263784 Eh
Thermal correction to Gibbs Free Energy 0.205950 Eh
Sum of electronic and zero-point Energies -633.262064 Eh
Sum of electronic and thermal Energies -633.247772 Eh
Sum of electronic and thermal Enthalpies -633.246828 Eh
Sum of electronic and thermal Free Energies -633.304661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8161 0.8449 0.0168 2.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7283 -84.1951 -95.8382 10.7777 0.0310 -0.0046

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