GENERAL INFO

Title: 000194929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -557.346299552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6904 -3.0830 -1.7432 3.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9537 -75.5628 -81.4449 -9.3047 -3.0920 -1.6513

JOB |

Energies

Energy Value Units
SCF Done: -557.346310796 Eh
Zero-point correction 0.234426 Eh
Thermal correction to Energy 0.247236 Eh
Thermal correction to Enthalpy 0.248180 Eh
Thermal correction to Gibbs Free Energy 0.193620 Eh
Sum of electronic and zero-point Energies -557.111884 Eh
Sum of electronic and thermal Energies -557.099075 Eh
Sum of electronic and thermal Enthalpies -557.098131 Eh
Sum of electronic and thermal Free Energies -557.152691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7238 3.1305 -1.6419 3.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8515 -76.0549 -81.0609 -9.0353 2.7365 1.5330

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