GENERAL INFO

Title: 000118209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -638.020281060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0658 0.1872 0.3596 0.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4093 -94.2964 -99.2676 0.8031 -2.8207 2.5776

JOB |

Energies

Energy Value Units
SCF Done: -638.020243088 Eh
Zero-point correction 0.323030 Eh
Thermal correction to Energy 0.338354 Eh
Thermal correction to Enthalpy 0.339299 Eh
Thermal correction to Gibbs Free Energy 0.279274 Eh
Sum of electronic and zero-point Energies -637.697213 Eh
Sum of electronic and thermal Energies -637.681889 Eh
Sum of electronic and thermal Enthalpies -637.680944 Eh
Sum of electronic and thermal Free Energies -637.740969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0621 0.1980 -0.3544 0.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2823 -94.2710 -99.4677 -0.7789 -2.6285 -2.5767

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