GENERAL INFO

Title: 000278552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176867
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: -407.326010586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9445 -0.3296 2.1504 2.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5490 -63.3735 -67.5992 -1.0363 1.2688 0.5148

JOB |

Energies

Energy Value Units
SCF Done: -407.326024141 Eh
Zero-point correction 0.243694 Eh
Thermal correction to Energy 0.254557 Eh
Thermal correction to Enthalpy 0.255501 Eh
Thermal correction to Gibbs Free Energy 0.206760 Eh
Sum of electronic and zero-point Energies -407.082330 Eh
Sum of electronic and thermal Energies -407.071467 Eh
Sum of electronic and thermal Enthalpies -407.070523 Eh
Sum of electronic and thermal Free Energies -407.119264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0075 1.8311 1.1211 2.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4769 -66.2808 -64.6794 -1.3282 0.0809 -1.9766

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