GENERAL INFO

Title: 000089322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58137
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: -937.225407425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6225 -6.5720 -0.4572 6.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0777 -109.5165 -130.4482 1.2501 -0.7697 3.4246

JOB |

Energies

Energy Value Units
SCF Done: -937.225414851 Eh
Zero-point correction 0.300551 Eh
Thermal correction to Energy 0.320278 Eh
Thermal correction to Enthalpy 0.321222 Eh
Thermal correction to Gibbs Free Energy 0.248603 Eh
Sum of electronic and zero-point Energies -936.924864 Eh
Sum of electronic and thermal Energies -936.905137 Eh
Sum of electronic and thermal Enthalpies -936.904193 Eh
Sum of electronic and thermal Free Energies -936.976812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6325 -6.5835 -0.1588 6.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9765 -109.2380 -130.9044 -0.9946 -0.9387 -1.4783

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