GENERAL INFO

Title: 000081887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -444.194208756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0307 0.0208 -1.5557 1.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8147 -70.9378 -66.0941 -0.1425 -0.5330 -0.0205

JOB |

Energies

Energy Value Units
SCF Done: -444.194218053 Eh
Zero-point correction 0.225528 Eh
Thermal correction to Energy 0.237093 Eh
Thermal correction to Enthalpy 0.238037 Eh
Thermal correction to Gibbs Free Energy 0.187458 Eh
Sum of electronic and zero-point Energies -443.968690 Eh
Sum of electronic and thermal Energies -443.957125 Eh
Sum of electronic and thermal Enthalpies -443.956181 Eh
Sum of electronic and thermal Free Energies -444.006760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0137 0.0022 1.5670 1.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5554 -70.9397 -66.1475 0.0036 0.2866 0.0072

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