GENERAL INFO

Title: 000040631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -445.360407948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7202 -3.5152 0.4999 5.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1280 -73.1933 -65.4427 -11.8118 1.5074 1.5996

JOB |

Energies

Energy Value Units
SCF Done: -445.360356267 Eh
Zero-point correction 0.244811 Eh
Thermal correction to Energy 0.258660 Eh
Thermal correction to Enthalpy 0.259604 Eh
Thermal correction to Gibbs Free Energy 0.202509 Eh
Sum of electronic and zero-point Energies -445.115545 Eh
Sum of electronic and thermal Energies -445.101696 Eh
Sum of electronic and thermal Enthalpies -445.100752 Eh
Sum of electronic and thermal Free Energies -445.157848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5671 -3.6753 -0.4652 5.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6289 -74.6772 -65.3856 13.4697 1.2331 -1.4623

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