GENERAL INFO

Title: 000274777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169657
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: -937.233827583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3774 -0.7563 -1.5791 2.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8536 -121.5845 -106.6605 15.9630 -8.6911 -1.1412

JOB |

Energies

Energy Value Units
SCF Done: -937.233784092 Eh
Zero-point correction 0.299196 Eh
Thermal correction to Energy 0.319222 Eh
Thermal correction to Enthalpy 0.320166 Eh
Thermal correction to Gibbs Free Energy 0.246120 Eh
Sum of electronic and zero-point Energies -936.934588 Eh
Sum of electronic and thermal Energies -936.914562 Eh
Sum of electronic and thermal Enthalpies -936.913618 Eh
Sum of electronic and thermal Free Energies -936.987664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1290 2.0362 -0.2024 2.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0017 -109.8716 -120.6112 -2.0534 18.4052 8.4794

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