GENERAL INFO

Title: 000237382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N
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: -520.281169169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6363 -0.4679 1.0151 1.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0188 -79.7813 -73.1525 0.4373 -0.3094 1.3260

JOB |

Energies

Energy Value Units
SCF Done: -520.281191677 Eh
Zero-point correction 0.233860 Eh
Thermal correction to Energy 0.247589 Eh
Thermal correction to Enthalpy 0.248534 Eh
Thermal correction to Gibbs Free Energy 0.192037 Eh
Sum of electronic and zero-point Energies -520.047332 Eh
Sum of electronic and thermal Energies -520.033602 Eh
Sum of electronic and thermal Enthalpies -520.032658 Eh
Sum of electronic and thermal Free Energies -520.089155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6348 1.1189 -0.0506 1.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5208 -74.8410 -78.3141 -0.0108 -0.0810 2.8944

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