GENERAL INFO

Title: 000056687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 2
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: -863.242877899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2419 0.3770 -0.5965 2.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2002 -115.7349 -118.1994 -9.7004 1.8041 0.3813

JOB |

Energies

Energy Value Units
SCF Done: -863.242874540 Eh
Zero-point correction 0.321458 Eh
Thermal correction to Energy 0.339490 Eh
Thermal correction to Enthalpy 0.340435 Eh
Thermal correction to Gibbs Free Energy 0.271974 Eh
Sum of electronic and zero-point Energies -862.921416 Eh
Sum of electronic and thermal Energies -862.903384 Eh
Sum of electronic and thermal Enthalpies -862.902440 Eh
Sum of electronic and thermal Free Energies -862.970901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2408 0.3692 0.6054 2.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5359 -115.7650 -118.2278 9.5530 1.8568 -0.3672

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