GENERAL INFO

Title: 000036771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23607
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: -557.384680684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5609 1.1853 0.3420 1.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9751 -78.6729 -78.2577 -0.6997 -3.3164 -1.6150

JOB |

Energies

Energy Value Units
SCF Done: -557.384661660 Eh
Zero-point correction 0.236236 Eh
Thermal correction to Energy 0.249173 Eh
Thermal correction to Enthalpy 0.250117 Eh
Thermal correction to Gibbs Free Energy 0.195692 Eh
Sum of electronic and zero-point Energies -557.148426 Eh
Sum of electronic and thermal Energies -557.135489 Eh
Sum of electronic and thermal Enthalpies -557.134545 Eh
Sum of electronic and thermal Free Energies -557.188970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5395 -1.2583 0.0726 1.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3450 -79.6979 -77.3524 1.7011 2.4089 -1.0103

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