GENERAL INFO

Title: 000077227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -596.679053757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2276 -3.5767 1.2185 3.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4232 -83.8550 -87.1941 13.7639 -7.1773 -2.8192

JOB |

Energies

Energy Value Units
SCF Done: -596.679036014 Eh
Zero-point correction 0.263124 Eh
Thermal correction to Energy 0.277440 Eh
Thermal correction to Enthalpy 0.278384 Eh
Thermal correction to Gibbs Free Energy 0.219955 Eh
Sum of electronic and zero-point Energies -596.415912 Eh
Sum of electronic and thermal Energies -596.401596 Eh
Sum of electronic and thermal Enthalpies -596.400652 Eh
Sum of electronic and thermal Free Energies -596.459081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1895 3.6731 0.8956 3.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1670 -83.5289 -87.6978 14.5352 6.0568 2.3518

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