GENERAL INFO

Title: 000224946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130574
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: -671.545750487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7066 -1.4955 0.3792 4.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6131 -81.9927 -99.8489 -10.5914 -0.7175 0.2541

JOB |

Energies

Energy Value Units
SCF Done: -671.545759220 Eh
Zero-point correction 0.253728 Eh
Thermal correction to Energy 0.268260 Eh
Thermal correction to Enthalpy 0.269204 Eh
Thermal correction to Gibbs Free Energy 0.209301 Eh
Sum of electronic and zero-point Energies -671.292031 Eh
Sum of electronic and thermal Energies -671.277499 Eh
Sum of electronic and thermal Enthalpies -671.276555 Eh
Sum of electronic and thermal Free Energies -671.336458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7354 -1.4175 -0.3975 4.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0502 -82.4437 -99.8498 10.8356 -0.3603 0.2317

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