GENERAL INFO

Title: 000052270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34052
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: -937.210439695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2448 3.6696 -2.6662 6.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2271 -113.5588 -123.8333 1.9638 9.3671 -4.9274

JOB |

Energies

Energy Value Units
SCF Done: -937.210447448 Eh
Zero-point correction 0.299422 Eh
Thermal correction to Energy 0.319422 Eh
Thermal correction to Enthalpy 0.320366 Eh
Thermal correction to Gibbs Free Energy 0.248141 Eh
Sum of electronic and zero-point Energies -936.911026 Eh
Sum of electronic and thermal Energies -936.891026 Eh
Sum of electronic and thermal Enthalpies -936.890081 Eh
Sum of electronic and thermal Free Energies -936.962306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3584 4.4027 -0.4658 6.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7761 -111.4571 -126.1736 -2.7986 6.8080 2.5639

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