GENERAL INFO

Title: 000144036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14
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: -388.868268496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6654 -0.1705 0.2434 0.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0951 -59.4805 -60.9001 -0.6618 -0.8788 -0.2327

JOB |

Energies

Energy Value Units
SCF Done: -388.868339147 Eh
Zero-point correction 0.211970 Eh
Thermal correction to Energy 0.220150 Eh
Thermal correction to Enthalpy 0.221095 Eh
Thermal correction to Gibbs Free Energy 0.179335 Eh
Sum of electronic and zero-point Energies -388.656369 Eh
Sum of electronic and thermal Energies -388.648189 Eh
Sum of electronic and thermal Enthalpies -388.647245 Eh
Sum of electronic and thermal Free Energies -388.689004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6485 0.2464 0.2237 0.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9266 -59.6498 -60.9418 -0.9228 0.8967 0.3285

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