GENERAL INFO

Title: 000294312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO3
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: -937.166417632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1721 1.3243 0.0417 2.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6640 -116.6568 -122.3505 -1.5355 0.6942 -1.1674

JOB |

Energies

Energy Value Units
SCF Done: -937.166356834 Eh
Zero-point correction 0.300946 Eh
Thermal correction to Energy 0.319630 Eh
Thermal correction to Enthalpy 0.320574 Eh
Thermal correction to Gibbs Free Energy 0.252894 Eh
Sum of electronic and zero-point Energies -936.865410 Eh
Sum of electronic and thermal Energies -936.846727 Eh
Sum of electronic and thermal Enthalpies -936.845783 Eh
Sum of electronic and thermal Free Energies -936.913463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1652 -1.3363 -0.0072 2.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3001 -116.7823 -122.2014 -1.4172 -0.3566 1.4282

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