GENERAL INFO

Title: 000223601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131669
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: -822.828058143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1899 -3.4286 2.0609 4.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5689 -114.2970 -108.3579 -2.5976 -2.9290 -1.6289

JOB |

Energies

Energy Value Units
SCF Done: -822.828062489 Eh
Zero-point correction 0.267914 Eh
Thermal correction to Energy 0.285468 Eh
Thermal correction to Enthalpy 0.286412 Eh
Thermal correction to Gibbs Free Energy 0.219806 Eh
Sum of electronic and zero-point Energies -822.560148 Eh
Sum of electronic and thermal Energies -822.542595 Eh
Sum of electronic and thermal Enthalpies -822.541651 Eh
Sum of electronic and thermal Free Energies -822.608256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1854 -1.3157 3.7787 4.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4711 -113.7699 -109.9925 -2.8378 -0.7134 2.7327

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