GENERAL INFO

Title: 000254142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157654
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: -671.555980314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4325 1.6624 -0.2042 2.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9268 -84.4547 -92.3956 -0.8797 -4.0030 0.9858

JOB |

Energies

Energy Value Units
SCF Done: -671.555967777 Eh
Zero-point correction 0.252894 Eh
Thermal correction to Energy 0.267255 Eh
Thermal correction to Enthalpy 0.268199 Eh
Thermal correction to Gibbs Free Energy 0.210207 Eh
Sum of electronic and zero-point Energies -671.303073 Eh
Sum of electronic and thermal Energies -671.288713 Eh
Sum of electronic and thermal Enthalpies -671.287769 Eh
Sum of electronic and thermal Free Energies -671.345761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4613 -1.6330 -0.2353 2.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5848 -84.2889 -92.6476 -1.2319 4.1334 -0.9228

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