GENERAL INFO

Title: 000030433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20846
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: -937.227322666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3418 -1.3941 0.5013 1.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3699 -117.4012 -127.1820 8.3900 2.6569 6.0774

JOB |

Energies

Energy Value Units
SCF Done: -937.227313665 Eh
Zero-point correction 0.301895 Eh
Thermal correction to Energy 0.320489 Eh
Thermal correction to Enthalpy 0.321433 Eh
Thermal correction to Gibbs Free Energy 0.254708 Eh
Sum of electronic and zero-point Energies -936.925419 Eh
Sum of electronic and thermal Energies -936.906825 Eh
Sum of electronic and thermal Enthalpies -936.905881 Eh
Sum of electronic and thermal Free Energies -936.972605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3046 1.3787 -0.5646 1.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2095 -117.2542 -127.4752 -8.1391 -2.9281 5.6097

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