GENERAL INFO

Title: 000296053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186528
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: -671.559444035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4383 -1.3944 1.2189 2.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3771 -86.0961 -92.1827 0.6136 4.3335 -9.6726

JOB |

Energies

Energy Value Units
SCF Done: -671.559419685 Eh
Zero-point correction 0.254521 Eh
Thermal correction to Energy 0.268763 Eh
Thermal correction to Enthalpy 0.269707 Eh
Thermal correction to Gibbs Free Energy 0.211561 Eh
Sum of electronic and zero-point Energies -671.304899 Eh
Sum of electronic and thermal Energies -671.290657 Eh
Sum of electronic and thermal Enthalpies -671.289712 Eh
Sum of electronic and thermal Free Energies -671.347859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4377 1.7247 0.6774 2.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9784 -80.3457 -98.5027 -1.2342 -3.6371 4.7569

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