GENERAL INFO

Title: 000174620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107349
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: -939.627470049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3381 1.7644 2.0570 3.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6483 -108.2890 -120.3217 1.5151 -7.7853 2.3132

JOB |

Energies

Energy Value Units
SCF Done: -939.627386973 Eh
Zero-point correction 0.346981 Eh
Thermal correction to Energy 0.367413 Eh
Thermal correction to Enthalpy 0.368357 Eh
Thermal correction to Gibbs Free Energy 0.294456 Eh
Sum of electronic and zero-point Energies -939.280406 Eh
Sum of electronic and thermal Energies -939.259974 Eh
Sum of electronic and thermal Enthalpies -939.259030 Eh
Sum of electronic and thermal Free Energies -939.332931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0862 1.9470 2.0410 3.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5131 -108.8813 -120.1860 -2.5035 -7.7698 0.8978

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