GENERAL INFO

Title: 000055455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1015.72529761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3367 1.8284 0.3187 1.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2237 -139.6025 -138.4921 1.4981 -1.2332 1.6641

JOB |

Energies

Energy Value Units
SCF Done: -1015.72528206 Eh
Zero-point correction 0.356113 Eh
Thermal correction to Energy 0.378780 Eh
Thermal correction to Enthalpy 0.379724 Eh
Thermal correction to Gibbs Free Energy 0.299523 Eh
Sum of electronic and zero-point Energies -1015.369169 Eh
Sum of electronic and thermal Energies -1015.346502 Eh
Sum of electronic and thermal Enthalpies -1015.345558 Eh
Sum of electronic and thermal Free Energies -1015.425759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3373 -1.8468 0.1855 1.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9528 -138.6026 -139.4738 -1.8008 0.7239 1.6670

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