GENERAL INFO

Title: 000185775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 2
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: -822.820896772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5925 1.9562 0.1839 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6982 -102.3595 -118.4250 -20.7144 -3.6760 -0.4919

JOB |

Energies

Energy Value Units
SCF Done: -822.820896819 Eh
Zero-point correction 0.269005 Eh
Thermal correction to Energy 0.286146 Eh
Thermal correction to Enthalpy 0.287090 Eh
Thermal correction to Gibbs Free Energy 0.221561 Eh
Sum of electronic and zero-point Energies -822.551891 Eh
Sum of electronic and thermal Energies -822.534751 Eh
Sum of electronic and thermal Enthalpies -822.533807 Eh
Sum of electronic and thermal Free Energies -822.599336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6271 1.9492 -0.1385 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8206 -103.0171 -118.4303 20.6382 -3.0027 0.9355

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