GENERAL INFO

Title: 000280060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174968
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: -939.630452083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8993 1.5703 0.5465 2.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4823 -109.3619 -140.1384 8.2095 -2.0451 9.3059

JOB |

Energies

Energy Value Units
SCF Done: -939.630374268 Eh
Zero-point correction 0.347962 Eh
Thermal correction to Energy 0.367121 Eh
Thermal correction to Enthalpy 0.368066 Eh
Thermal correction to Gibbs Free Energy 0.299234 Eh
Sum of electronic and zero-point Energies -939.282412 Eh
Sum of electronic and thermal Energies -939.263253 Eh
Sum of electronic and thermal Enthalpies -939.262309 Eh
Sum of electronic and thermal Free Energies -939.331140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8534 1.6758 -0.3579 2.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4923 -108.4559 -141.6636 -8.1115 -2.0337 -6.5499

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