GENERAL INFO

Title: 000064460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40020
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: -939.587996881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0539 1.8917 -0.0166 2.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4696 -142.2466 -124.4207 -8.0538 0.0650 0.1289

JOB |

Energies

Energy Value Units
SCF Done: -939.587995397 Eh
Zero-point correction 0.351022 Eh
Thermal correction to Energy 0.367365 Eh
Thermal correction to Enthalpy 0.368309 Eh
Thermal correction to Gibbs Free Energy 0.306659 Eh
Sum of electronic and zero-point Energies -939.236973 Eh
Sum of electronic and thermal Energies -939.220630 Eh
Sum of electronic and thermal Enthalpies -939.219686 Eh
Sum of electronic and thermal Free Energies -939.281336 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0630 -1.8867 0.0037 2.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7138 -142.1073 -124.4197 8.3698 -0.0383 0.0074

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