GENERAL INFO

Title: 000279229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2
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: -746.744086354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1598 0.9450 2.9732 3.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4669 -90.6783 -96.4721 -14.1833 -6.5009 -0.0661

JOB |

Energies

Energy Value Units
SCF Done: -746.744046917 Eh
Zero-point correction 0.261670 Eh
Thermal correction to Energy 0.275552 Eh
Thermal correction to Enthalpy 0.276496 Eh
Thermal correction to Gibbs Free Energy 0.221203 Eh
Sum of electronic and zero-point Energies -746.482377 Eh
Sum of electronic and thermal Energies -746.468495 Eh
Sum of electronic and thermal Enthalpies -746.467551 Eh
Sum of electronic and thermal Free Energies -746.522844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2002 -1.0488 2.9358 3.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8726 -89.2749 -96.6143 -11.8355 6.0633 0.1763

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