GENERAL INFO

Title: 000224948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -785.914333254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2350 5.6633 2.7438 6.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9356 -104.5885 -99.8634 -18.3879 -13.2016 4.8511

JOB |

Energies

Energy Value Units
SCF Done: -785.914341275 Eh
Zero-point correction 0.284769 Eh
Thermal correction to Energy 0.300731 Eh
Thermal correction to Enthalpy 0.301676 Eh
Thermal correction to Gibbs Free Energy 0.241305 Eh
Sum of electronic and zero-point Energies -785.629572 Eh
Sum of electronic and thermal Energies -785.613610 Eh
Sum of electronic and thermal Enthalpies -785.612666 Eh
Sum of electronic and thermal Free Energies -785.673036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -6.2508 0.7650 6.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3025 -100.5922 -105.7364 21.8412 1.3893 4.6120

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