GENERAL INFO

Title: 000087840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56919
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: -937.191981100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0450 -5.2106 0.8128 6.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7722 -129.3826 -124.7789 9.5757 -2.7710 1.9968

JOB |

Energies

Energy Value Units
SCF Done: -937.191928940 Eh
Zero-point correction 0.300054 Eh
Thermal correction to Energy 0.319619 Eh
Thermal correction to Enthalpy 0.320564 Eh
Thermal correction to Gibbs Free Energy 0.251364 Eh
Sum of electronic and zero-point Energies -936.891875 Eh
Sum of electronic and thermal Energies -936.872309 Eh
Sum of electronic and thermal Enthalpies -936.871365 Eh
Sum of electronic and thermal Free Energies -936.940565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9934 3.3683 -0.8990 6.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1971 -116.1770 -124.8972 -19.3753 3.0352 1.0839

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