GENERAL INFO

Title: 000282775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO
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: -671.573857331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9931 0.6276 0.0999 6.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4876 -79.9945 -99.4137 -18.7121 0.1576 0.6450

JOB |

Energies

Energy Value Units
SCF Done: -671.573857897 Eh
Zero-point correction 0.251491 Eh
Thermal correction to Energy 0.267308 Eh
Thermal correction to Enthalpy 0.268252 Eh
Thermal correction to Gibbs Free Energy 0.207448 Eh
Sum of electronic and zero-point Energies -671.322367 Eh
Sum of electronic and thermal Energies -671.306550 Eh
Sum of electronic and thermal Enthalpies -671.305606 Eh
Sum of electronic and thermal Free Energies -671.366410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0094 0.4549 0.0110 6.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8700 -81.1411 -99.4163 18.8253 0.0004 0.0077

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