GENERAL INFO

Title: 000045030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28449
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: -822.807134180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8343 -2.7884 0.6067 2.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0847 -109.5437 -107.5419 9.4070 -10.7700 6.0197

JOB |

Energies

Energy Value Units
SCF Done: -822.807142892 Eh
Zero-point correction 0.267986 Eh
Thermal correction to Energy 0.285455 Eh
Thermal correction to Enthalpy 0.286399 Eh
Thermal correction to Gibbs Free Energy 0.220570 Eh
Sum of electronic and zero-point Energies -822.539157 Eh
Sum of electronic and thermal Energies -822.521688 Eh
Sum of electronic and thermal Enthalpies -822.520744 Eh
Sum of electronic and thermal Free Energies -822.586573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3124 -2.7518 1.0821 2.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4019 -102.8503 -111.4129 10.3022 -12.1113 3.7621

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