GENERAL INFO

Title: 000156236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 1
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: -788.130989067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3268 -5.3871 0.0015 5.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1288 -132.3992 -108.1189 9.8761 0.0149 -0.0246

JOB |

Energies

Energy Value Units
SCF Done: -788.130963245 Eh
Zero-point correction 0.312933 Eh
Thermal correction to Energy 0.330815 Eh
Thermal correction to Enthalpy 0.331760 Eh
Thermal correction to Gibbs Free Energy 0.267535 Eh
Sum of electronic and zero-point Energies -787.818030 Eh
Sum of electronic and thermal Energies -787.800148 Eh
Sum of electronic and thermal Enthalpies -787.799204 Eh
Sum of electronic and thermal Free Energies -787.863428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2558 -5.4042 0.0018 5.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1980 -132.7282 -108.1188 -10.9486 0.0173 0.0434

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