GENERAL INFO

Title: 000231262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140227
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: -407.319296894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0659 0.6664 -1.0414 1.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0491 -62.8337 -64.8851 3.4136 -3.1942 2.8426

JOB |

Energies

Energy Value Units
SCF Done: -407.319296066 Eh
Zero-point correction 0.243376 Eh
Thermal correction to Energy 0.254521 Eh
Thermal correction to Enthalpy 0.255466 Eh
Thermal correction to Gibbs Free Energy 0.206779 Eh
Sum of electronic and zero-point Energies -407.075920 Eh
Sum of electronic and thermal Energies -407.064775 Eh
Sum of electronic and thermal Enthalpies -407.063830 Eh
Sum of electronic and thermal Free Energies -407.112517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0795 -0.6539 1.0483 1.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9478 -62.8472 -65.0892 -3.2831 3.1013 2.9107

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