GENERAL INFO

Title: 000246768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151455
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: -482.233807321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2897 0.3389 0.3708 2.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5552 -68.0313 -76.5229 0.8181 1.1584 0.3644

JOB |

Energies

Energy Value Units
SCF Done: -482.233799651 Eh
Zero-point correction 0.229494 Eh
Thermal correction to Energy 0.242657 Eh
Thermal correction to Enthalpy 0.243601 Eh
Thermal correction to Gibbs Free Energy 0.188361 Eh
Sum of electronic and zero-point Energies -482.004306 Eh
Sum of electronic and thermal Energies -481.991143 Eh
Sum of electronic and thermal Enthalpies -481.990199 Eh
Sum of electronic and thermal Free Energies -482.045439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2931 0.3462 -0.3433 2.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9504 -68.0379 -76.5428 -0.8232 1.0116 0.2987

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