GENERAL INFO

Title: 000193347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -939.624296529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1885 1.1846 1.4597 2.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1523 -124.0450 -125.5035 -3.9646 4.4271 -4.9369

JOB |

Energies

Energy Value Units
SCF Done: -939.624272850 Eh
Zero-point correction 0.344438 Eh
Thermal correction to Energy 0.365716 Eh
Thermal correction to Enthalpy 0.366660 Eh
Thermal correction to Gibbs Free Energy 0.291307 Eh
Sum of electronic and zero-point Energies -939.279834 Eh
Sum of electronic and thermal Energies -939.258557 Eh
Sum of electronic and thermal Enthalpies -939.257613 Eh
Sum of electronic and thermal Free Energies -939.332966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7389 -1.5068 1.4586 2.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7688 -119.5200 -125.8344 -7.0737 -1.5871 5.4727

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