GENERAL INFO

Title: 000090626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65225
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: -937.222971002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6211 0.9243 2.0425 2.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8763 -115.7657 -137.9104 4.8729 1.0152 -17.2104

JOB |

Energies

Energy Value Units
SCF Done: -937.222899021 Eh
Zero-point correction 0.301447 Eh
Thermal correction to Energy 0.320767 Eh
Thermal correction to Enthalpy 0.321711 Eh
Thermal correction to Gibbs Free Energy 0.252738 Eh
Sum of electronic and zero-point Energies -936.921452 Eh
Sum of electronic and thermal Energies -936.902132 Eh
Sum of electronic and thermal Enthalpies -936.901188 Eh
Sum of electronic and thermal Free Energies -936.970161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9625 -0.3119 1.9251 2.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3768 -129.1166 -121.2831 -12.7358 10.7143 14.0735

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