GENERAL INFO

Title: 000043712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28129
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: -822.804473559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3220 -2.5105 -2.0599 3.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9828 -110.4746 -100.3822 -1.4784 -20.5245 7.2123

JOB |

Energies

Energy Value Units
SCF Done: -822.804442732 Eh
Zero-point correction 0.268606 Eh
Thermal correction to Energy 0.285503 Eh
Thermal correction to Enthalpy 0.286447 Eh
Thermal correction to Gibbs Free Energy 0.221029 Eh
Sum of electronic and zero-point Energies -822.535836 Eh
Sum of electronic and thermal Energies -822.518940 Eh
Sum of electronic and thermal Enthalpies -822.517996 Eh
Sum of electronic and thermal Free Energies -822.583414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1121 3.0470 -1.1638 3.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9439 -104.0769 -105.8532 -6.9646 18.2245 -10.0778

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