GENERAL INFO

Title: 000240318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N
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: -482.215378429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6964 -0.0633 -0.1610 2.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4657 -67.8713 -75.7471 -0.2044 1.7927 0.9160

JOB |

Energies

Energy Value Units
SCF Done: -482.215337050 Eh
Zero-point correction 0.229949 Eh
Thermal correction to Energy 0.242759 Eh
Thermal correction to Enthalpy 0.243703 Eh
Thermal correction to Gibbs Free Energy 0.189908 Eh
Sum of electronic and zero-point Energies -481.985388 Eh
Sum of electronic and thermal Energies -481.972578 Eh
Sum of electronic and thermal Enthalpies -481.971634 Eh
Sum of electronic and thermal Free Energies -482.025429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6919 -0.2097 0.1104 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8888 -67.7971 -75.8542 -0.3875 1.4999 0.5926

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