GENERAL INFO

Title: 000078320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -369.279861604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 1.0575 0.1888 1.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1643 -60.4680 -56.7132 0.0751 -0.1444 -1.4147

JOB |

Energies

Energy Value Units
SCF Done: -369.279801271 Eh
Zero-point correction 0.235232 Eh
Thermal correction to Energy 0.246059 Eh
Thermal correction to Enthalpy 0.247003 Eh
Thermal correction to Gibbs Free Energy 0.200290 Eh
Sum of electronic and zero-point Energies -369.044570 Eh
Sum of electronic and thermal Energies -369.033742 Eh
Sum of electronic and thermal Enthalpies -369.032798 Eh
Sum of electronic and thermal Free Energies -369.079511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0133 0.9833 0.4309 1.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1700 -59.5743 -57.5651 0.1071 -0.0864 -2.1119

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