GENERAL INFO

Title: 000227405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19N
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: -408.519026245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4810 -0.3537 1.1410 1.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4748 -63.6949 -66.9721 1.2755 -4.1359 1.4704

JOB |

Energies

Energy Value Units
SCF Done: -408.519002548 Eh
Zero-point correction 0.267664 Eh
Thermal correction to Energy 0.278919 Eh
Thermal correction to Enthalpy 0.279863 Eh
Thermal correction to Gibbs Free Energy 0.231016 Eh
Sum of electronic and zero-point Energies -408.251338 Eh
Sum of electronic and thermal Energies -408.240083 Eh
Sum of electronic and thermal Enthalpies -408.239139 Eh
Sum of electronic and thermal Free Energies -408.287986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4812 0.3889 1.1295 1.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5207 -63.7505 -66.9385 1.4026 4.0304 -1.5263

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