GENERAL INFO

Title: 000263186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167847
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: -482.234152144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0208 -0.4669 0.4554 3.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8914 -68.0030 -76.3091 0.8324 -0.9776 2.0594

JOB |

Energies

Energy Value Units
SCF Done: -482.234158145 Eh
Zero-point correction 0.230235 Eh
Thermal correction to Energy 0.242973 Eh
Thermal correction to Enthalpy 0.243917 Eh
Thermal correction to Gibbs Free Energy 0.189822 Eh
Sum of electronic and zero-point Energies -482.003923 Eh
Sum of electronic and thermal Energies -481.991185 Eh
Sum of electronic and thermal Enthalpies -481.990241 Eh
Sum of electronic and thermal Free Energies -482.044337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0476 -0.2550 0.4439 3.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6093 -67.9127 -76.5083 0.4078 -0.6095 -1.8610

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