GENERAL INFO

Title: 000256471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N
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: -407.319694825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1237 3.7340 -1.2347 4.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9092 -73.1145 -62.3973 -7.5560 2.9164 1.7572

JOB |

Energies

Energy Value Units
SCF Done: -407.319653164 Eh
Zero-point correction 0.239095 Eh
Thermal correction to Energy 0.252040 Eh
Thermal correction to Enthalpy 0.252985 Eh
Thermal correction to Gibbs Free Energy 0.199000 Eh
Sum of electronic and zero-point Energies -407.080558 Eh
Sum of electronic and thermal Energies -407.067613 Eh
Sum of electronic and thermal Enthalpies -407.066669 Eh
Sum of electronic and thermal Free Energies -407.120654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5900 -3.8629 -1.2078 4.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1260 -76.0301 -62.3131 -6.8327 -2.7419 -2.1588

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