GENERAL INFO

Title: 000285036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15N
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: -329.973864256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3128 -0.6660 -1.2475 1.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6464 -52.0600 -52.2921 0.9317 2.4067 -1.4081

JOB |

Energies

Energy Value Units
SCF Done: -329.973887940 Eh
Zero-point correction 0.205485 Eh
Thermal correction to Energy 0.215569 Eh
Thermal correction to Enthalpy 0.216513 Eh
Thermal correction to Gibbs Free Energy 0.171545 Eh
Sum of electronic and zero-point Energies -329.768403 Eh
Sum of electronic and thermal Energies -329.758319 Eh
Sum of electronic and thermal Enthalpies -329.757375 Eh
Sum of electronic and thermal Free Energies -329.802342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3394 -0.1162 -1.4036 1.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4752 -51.0441 -53.4645 -0.0073 2.5773 -0.4938

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