GENERAL INFO

Title: 000142531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76314
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: -482.245572885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4816 0.0038 0.3565 2.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9735 -69.7520 -73.6955 0.9671 -0.4232 -4.1231

JOB |

Energies

Energy Value Units
SCF Done: -482.245542907 Eh
Zero-point correction 0.233892 Eh
Thermal correction to Energy 0.244828 Eh
Thermal correction to Enthalpy 0.245772 Eh
Thermal correction to Gibbs Free Energy 0.197386 Eh
Sum of electronic and zero-point Energies -482.011651 Eh
Sum of electronic and thermal Energies -482.000715 Eh
Sum of electronic and thermal Enthalpies -481.999771 Eh
Sum of electronic and thermal Free Energies -482.048157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4761 0.2890 0.2681 2.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5211 -67.2599 -76.2572 1.1604 -0.1893 -0.0621

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