GENERAL INFO

Title: 000140935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -352.031612546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1664 -0.2021 0.1211 0.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7236 -56.4514 -58.1348 1.1051 0.4373 0.4390

JOB |

Energies

Energy Value Units
SCF Done: -352.031613767 Eh
Zero-point correction 0.226008 Eh
Thermal correction to Energy 0.236179 Eh
Thermal correction to Enthalpy 0.237123 Eh
Thermal correction to Gibbs Free Energy 0.190060 Eh
Sum of electronic and zero-point Energies -351.805606 Eh
Sum of electronic and thermal Energies -351.795435 Eh
Sum of electronic and thermal Enthalpies -351.794490 Eh
Sum of electronic and thermal Free Energies -351.841553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1648 0.2065 0.1155 0.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7475 -56.5090 -58.1119 1.1395 -0.4539 -0.4777

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