GENERAL INFO

Title: 000237393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO
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: -672.722626962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5877 -0.3972 0.3971 0.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8471 -95.0344 -91.0264 -1.9389 -4.6935 -2.1768

JOB |

Energies

Energy Value Units
SCF Done: -672.722619573 Eh
Zero-point correction 0.273653 Eh
Thermal correction to Energy 0.289001 Eh
Thermal correction to Enthalpy 0.289945 Eh
Thermal correction to Gibbs Free Energy 0.230269 Eh
Sum of electronic and zero-point Energies -672.448966 Eh
Sum of electronic and thermal Energies -672.433618 Eh
Sum of electronic and thermal Enthalpies -672.432674 Eh
Sum of electronic and thermal Free Energies -672.492351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5967 -0.5514 0.0297 0.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0469 -91.2971 -94.4794 1.4191 -5.0159 -2.4307

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