GENERAL INFO

Title: 000233415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3
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: -897.901724499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4651 -1.1671 -0.0008 4.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5551 -124.0672 -108.8888 -18.1407 0.0128 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -897.901729135 Eh
Zero-point correction 0.269157 Eh
Thermal correction to Energy 0.287807 Eh
Thermal correction to Enthalpy 0.288751 Eh
Thermal correction to Gibbs Free Energy 0.220026 Eh
Sum of electronic and zero-point Energies -897.632572 Eh
Sum of electronic and thermal Energies -897.613922 Eh
Sum of electronic and thermal Enthalpies -897.612978 Eh
Sum of electronic and thermal Free Energies -897.681703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4720 -1.1404 -0.0064 4.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3760 -124.3444 -108.8897 -18.0954 -0.1331 -0.1169

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