GENERAL INFO

Title: 000202335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1016.82800377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9859 -2.1453 2.1202 3.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0645 -134.0568 -141.8044 -1.6204 16.1302 3.6101

JOB |

Energies

Energy Value Units
SCF Done: -1016.82788018 Eh
Zero-point correction 0.379717 Eh
Thermal correction to Energy 0.400567 Eh
Thermal correction to Enthalpy 0.401511 Eh
Thermal correction to Gibbs Free Energy 0.328423 Eh
Sum of electronic and zero-point Energies -1016.448164 Eh
Sum of electronic and thermal Energies -1016.427313 Eh
Sum of electronic and thermal Enthalpies -1016.426369 Eh
Sum of electronic and thermal Free Energies -1016.499457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3634 2.1755 1.6519 3.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3523 -138.5996 -133.1448 17.6655 -0.5122 -1.2280

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