GENERAL INFO

Title: 000017868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.061327971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1437 0.1992 -0.2436 0.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3706 -62.8750 -61.9613 0.5005 -0.0773 -1.8002

JOB |

Energies

Energy Value Units
SCF Done: -390.061319872 Eh
Zero-point correction 0.229836 Eh
Thermal correction to Energy 0.240764 Eh
Thermal correction to Enthalpy 0.241708 Eh
Thermal correction to Gibbs Free Energy 0.194227 Eh
Sum of electronic and zero-point Energies -389.831484 Eh
Sum of electronic and thermal Energies -389.820556 Eh
Sum of electronic and thermal Enthalpies -389.819612 Eh
Sum of electronic and thermal Free Energies -389.867093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1404 0.1148 -0.2944 0.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4115 -63.8374 -60.9811 0.5120 -0.1825 -1.1710

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