GENERAL INFO

Title: 000207359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17N
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: -331.219980448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8971 0.7615 -0.4547 1.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7500 -53.3438 -55.2761 0.2475 1.3791 2.2289

JOB |

Energies

Energy Value Units
SCF Done: -331.219960918 Eh
Zero-point correction 0.228562 Eh
Thermal correction to Energy 0.239413 Eh
Thermal correction to Enthalpy 0.240358 Eh
Thermal correction to Gibbs Free Energy 0.194747 Eh
Sum of electronic and zero-point Energies -330.991399 Eh
Sum of electronic and thermal Energies -330.980548 Eh
Sum of electronic and thermal Enthalpies -330.979603 Eh
Sum of electronic and thermal Free Energies -331.025214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8920 -0.8426 0.2933 1.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7505 -54.3408 -54.3304 0.0348 -1.3934 2.4545

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