GENERAL INFO

Title: 000272552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO2
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: -822.741891026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8088 -7.0450 1.4604 9.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5024 -118.4720 -109.4861 17.8957 -0.1107 4.2709

JOB |

Energies

Energy Value Units
SCF Done: -822.741930822 Eh
Zero-point correction 0.266316 Eh
Thermal correction to Energy 0.283882 Eh
Thermal correction to Enthalpy 0.284826 Eh
Thermal correction to Gibbs Free Energy 0.219703 Eh
Sum of electronic and zero-point Energies -822.475615 Eh
Sum of electronic and thermal Energies -822.458049 Eh
Sum of electronic and thermal Enthalpies -822.457104 Eh
Sum of electronic and thermal Free Energies -822.522227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3542 -7.0652 2.6276 9.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3715 -120.5050 -110.4167 -14.9166 8.7208 4.0421

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