GENERAL INFO

Title: 000110932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88753
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: -369.284938765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2520 -0.3006 -0.5253 1.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5054 -59.0854 -56.1229 -3.6522 -0.3789 -1.2742

JOB |

Energies

Energy Value Units
SCF Done: -369.284946680 Eh
Zero-point correction 0.237797 Eh
Thermal correction to Energy 0.248104 Eh
Thermal correction to Enthalpy 0.249048 Eh
Thermal correction to Gibbs Free Energy 0.203460 Eh
Sum of electronic and zero-point Energies -369.047149 Eh
Sum of electronic and thermal Energies -369.036843 Eh
Sum of electronic and thermal Enthalpies -369.035899 Eh
Sum of electronic and thermal Free Energies -369.081486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2455 0.3192 -0.5296 1.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3989 -59.1873 -56.1524 -3.6516 0.4054 1.3078

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