GENERAL INFO

Title: 000004390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4959
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: -557.352489963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4443 3.0530 0.5836 3.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7667 -77.3689 -81.4914 -4.0867 -0.8768 0.9189

JOB |

Energies

Energy Value Units
SCF Done: -557.352481473 Eh
Zero-point correction 0.234085 Eh
Thermal correction to Energy 0.246434 Eh
Thermal correction to Enthalpy 0.247378 Eh
Thermal correction to Gibbs Free Energy 0.196126 Eh
Sum of electronic and zero-point Energies -557.118397 Eh
Sum of electronic and thermal Energies -557.106048 Eh
Sum of electronic and thermal Enthalpies -557.105104 Eh
Sum of electronic and thermal Free Energies -557.156356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4610 -3.1008 -0.0020 3.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2411 -77.1301 -81.6855 -3.5847 0.0175 0.0000

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