GENERAL INFO

Title: 000220593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N
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: -368.055164412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0165 1.0701 -0.0060 1.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9523 -55.5940 -58.6894 -0.1143 0.0016 -0.0213

JOB |

Energies

Energy Value Units
SCF Done: -368.055167351 Eh
Zero-point correction 0.209852 Eh
Thermal correction to Energy 0.221637 Eh
Thermal correction to Enthalpy 0.222582 Eh
Thermal correction to Gibbs Free Energy 0.172235 Eh
Sum of electronic and zero-point Energies -367.845315 Eh
Sum of electronic and thermal Energies -367.833530 Eh
Sum of electronic and thermal Enthalpies -367.832586 Eh
Sum of electronic and thermal Free Energies -367.882932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -1.0702 0.0012 1.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9512 -55.6429 -58.6896 -0.0888 0.0004 0.0004

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