GENERAL INFO

Title: 000276753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO3
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: -939.579885057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7077 -2.4825 2.0893 3.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6285 -116.9801 -125.9011 15.8810 -5.9475 6.1552

JOB |

Energies

Energy Value Units
SCF Done: -939.579760136 Eh
Zero-point correction 0.347432 Eh
Thermal correction to Energy 0.366138 Eh
Thermal correction to Enthalpy 0.367082 Eh
Thermal correction to Gibbs Free Energy 0.298334 Eh
Sum of electronic and zero-point Energies -939.232329 Eh
Sum of electronic and thermal Energies -939.213622 Eh
Sum of electronic and thermal Enthalpies -939.212678 Eh
Sum of electronic and thermal Free Energies -939.281426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8137 -2.6256 1.8057 3.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2379 -118.8983 -124.6302 16.7855 -5.1307 5.2870

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