GENERAL INFO

Title: 000264792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167122
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: -330.014858601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0203 -0.1299 0.7489 0.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6459 -50.3435 -53.4125 -0.2871 0.0220 0.3405

JOB |

Energies

Energy Value Units
SCF Done: -330.014795500 Eh
Zero-point correction 0.208438 Eh
Thermal correction to Energy 0.217731 Eh
Thermal correction to Enthalpy 0.218676 Eh
Thermal correction to Gibbs Free Energy 0.175340 Eh
Sum of electronic and zero-point Energies -329.806357 Eh
Sum of electronic and thermal Energies -329.797064 Eh
Sum of electronic and thermal Enthalpies -329.796120 Eh
Sum of electronic and thermal Free Energies -329.839456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 -0.1288 0.7477 0.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5931 -50.3961 -53.4632 -0.3043 -0.0562 0.3561

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