GENERAL INFO

Title: 000087114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 2
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: -747.929962398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0912 -0.6851 0.1216 1.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1042 -100.6637 -102.7870 -9.9264 -8.7634 -3.6390

JOB |

Energies

Energy Value Units
SCF Done: -747.929988135 Eh
Zero-point correction 0.280448 Eh
Thermal correction to Energy 0.297120 Eh
Thermal correction to Enthalpy 0.298064 Eh
Thermal correction to Gibbs Free Energy 0.232539 Eh
Sum of electronic and zero-point Energies -747.649540 Eh
Sum of electronic and thermal Energies -747.632869 Eh
Sum of electronic and thermal Enthalpies -747.631924 Eh
Sum of electronic and thermal Free Energies -747.697449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0054 0.7966 -0.1641 1.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6281 -102.4955 -102.2112 7.2151 8.5465 -4.5328

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