GENERAL INFO

Title: 000074160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -640.826416903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7554 -0.2620 0.1085 18.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
14.4562 -93.3932 -86.9646 7.2074 -3.9260 4.7780

JOB |

Energies

Energy Value Units
SCF Done: -640.826355813 Eh
Zero-point correction 0.378987 Eh
Thermal correction to Energy 0.396767 Eh
Thermal correction to Enthalpy 0.397711 Eh
Thermal correction to Gibbs Free Energy 0.329839 Eh
Sum of electronic and zero-point Energies -640.447369 Eh
Sum of electronic and thermal Energies -640.429589 Eh
Sum of electronic and thermal Enthalpies -640.428644 Eh
Sum of electronic and thermal Free Energies -640.496517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.2360 -0.0900 -0.1075 20.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
26.3860 -88.0182 -92.2647 -4.9632 -7.3830 -5.3110

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