GENERAL INFO

Title: 000147424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78042
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: -557.406784716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3827 -0.5549 1.1065 3.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5242 -69.8355 -82.0813 -2.3916 -1.8654 2.7296

JOB |

Energies

Energy Value Units
SCF Done: -557.406839643 Eh
Zero-point correction 0.236260 Eh
Thermal correction to Energy 0.249171 Eh
Thermal correction to Enthalpy 0.250115 Eh
Thermal correction to Gibbs Free Energy 0.196858 Eh
Sum of electronic and zero-point Energies -557.170580 Eh
Sum of electronic and thermal Energies -557.157669 Eh
Sum of electronic and thermal Enthalpies -557.156724 Eh
Sum of electronic and thermal Free Energies -557.209982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4004 -0.4425 1.1025 3.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2184 -69.6272 -82.1406 -2.3578 -1.5977 2.7189

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