GENERAL INFO

Title: 000247173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151143
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: -633.510348963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1554 -2.4374 -2.3049 3.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5621 -85.5273 -91.8397 -1.3754 0.9979 0.7177

JOB |

Energies

Energy Value Units
SCF Done: -633.510309683 Eh
Zero-point correction 0.248643 Eh
Thermal correction to Energy 0.261278 Eh
Thermal correction to Enthalpy 0.262222 Eh
Thermal correction to Gibbs Free Energy 0.208302 Eh
Sum of electronic and zero-point Energies -633.261666 Eh
Sum of electronic and thermal Energies -633.249032 Eh
Sum of electronic and thermal Enthalpies -633.248088 Eh
Sum of electronic and thermal Free Energies -633.302008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2181 -3.2498 -0.8163 3.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5426 -89.0022 -88.1146 -0.4720 1.5001 3.0818

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