GENERAL INFO

Title: 000085105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54481
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: -482.255264860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0524 -0.0030 1.5168 1.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7564 -75.4505 -70.0092 0.0010 -0.4447 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -482.255265280 Eh
Zero-point correction 0.234699 Eh
Thermal correction to Energy 0.245111 Eh
Thermal correction to Enthalpy 0.246055 Eh
Thermal correction to Gibbs Free Energy 0.198023 Eh
Sum of electronic and zero-point Energies -482.020566 Eh
Sum of electronic and thermal Energies -482.010155 Eh
Sum of electronic and thermal Enthalpies -482.009211 Eh
Sum of electronic and thermal Free Energies -482.057242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0609 1.5075 0.1037 1.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4514 -70.0770 -75.4242 -0.6095 -0.0410 0.3717

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