GENERAL INFO

Title: 000266170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25N
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: -640.420920168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1015 0.3973 0.2861 0.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3797 -98.2288 -95.4154 0.6566 -0.1383 -2.1532

JOB |

Energies

Energy Value Units
SCF Done: -640.420840275 Eh
Zero-point correction 0.364577 Eh
Thermal correction to Energy 0.381993 Eh
Thermal correction to Enthalpy 0.382937 Eh
Thermal correction to Gibbs Free Energy 0.319666 Eh
Sum of electronic and zero-point Energies -640.056263 Eh
Sum of electronic and thermal Energies -640.038847 Eh
Sum of electronic and thermal Enthalpies -640.037903 Eh
Sum of electronic and thermal Free Energies -640.101175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0756 -0.3770 0.3188 0.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3104 -97.8899 -95.7317 0.7603 -0.0483 2.3300

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