GENERAL INFO

Title: 000140885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 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: -482.223915021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8808 -0.0011 0.0031 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7675 -70.1786 -70.1810 -0.0078 0.0177 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -482.223956068 Eh
Zero-point correction 0.236410 Eh
Thermal correction to Energy 0.245627 Eh
Thermal correction to Enthalpy 0.246571 Eh
Thermal correction to Gibbs Free Energy 0.202899 Eh
Sum of electronic and zero-point Energies -481.987546 Eh
Sum of electronic and thermal Energies -481.978329 Eh
Sum of electronic and thermal Enthalpies -481.977385 Eh
Sum of electronic and thermal Free Energies -482.021057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8810 -0.0016 -0.0022 4.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7640 -70.1771 -70.1810 0.0096 0.0100 0.0014

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