GENERAL INFO

Title: 000121136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -633.487388737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1884 -0.0860 -0.0054 0.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5936 -86.7147 -92.9668 -0.5913 0.1186 1.5573

JOB |

Energies

Energy Value Units
SCF Done: -633.487361113 Eh
Zero-point correction 0.246171 Eh
Thermal correction to Energy 0.260419 Eh
Thermal correction to Enthalpy 0.261363 Eh
Thermal correction to Gibbs Free Energy 0.203445 Eh
Sum of electronic and zero-point Energies -633.241190 Eh
Sum of electronic and thermal Energies -633.226942 Eh
Sum of electronic and thermal Enthalpies -633.225998 Eh
Sum of electronic and thermal Free Energies -633.283916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1883 0.0865 -0.0119 0.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6675 -86.3430 -93.3336 0.6660 -0.0256 0.1108

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