GENERAL INFO

Title: 000290068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -672.749670264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3554 0.0183 2.7179 2.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5837 -93.2348 -97.3132 -4.1874 1.3665 -3.3912

JOB |

Energies

Energy Value Units
SCF Done: -672.749613837 Eh
Zero-point correction 0.278321 Eh
Thermal correction to Energy 0.292015 Eh
Thermal correction to Enthalpy 0.292959 Eh
Thermal correction to Gibbs Free Energy 0.237797 Eh
Sum of electronic and zero-point Energies -672.471293 Eh
Sum of electronic and thermal Energies -672.457599 Eh
Sum of electronic and thermal Enthalpies -672.456654 Eh
Sum of electronic and thermal Free Energies -672.511817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5399 -2.6749 -0.2597 2.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1703 -96.8273 -94.1913 0.6356 -3.9445 -3.4575

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