GENERAL INFO

Title: 000047588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 3
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: -937.251260105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3632 -0.2651 4.2534 4.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7360 -111.4409 -122.9717 8.2820 4.3665 -7.3545

JOB |

Energies

Energy Value Units
SCF Done: -937.251246319 Eh
Zero-point correction 0.301740 Eh
Thermal correction to Energy 0.321168 Eh
Thermal correction to Enthalpy 0.322112 Eh
Thermal correction to Gibbs Free Energy 0.247667 Eh
Sum of electronic and zero-point Energies -936.949506 Eh
Sum of electronic and thermal Energies -936.930079 Eh
Sum of electronic and thermal Enthalpies -936.929134 Eh
Sum of electronic and thermal Free Energies -937.003580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2096 0.5143 4.2406 4.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5017 -110.5570 -124.0511 7.6835 -4.7647 6.6841

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