GENERAL INFO

Title: 000014092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9552
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: -388.922158285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1602 -0.3957 -0.0303 0.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8892 -56.9649 -64.9574 1.0623 1.4485 -0.8399

JOB |

Energies

Energy Value Units
SCF Done: -388.922163330 Eh
Zero-point correction 0.208957 Eh
Thermal correction to Energy 0.219689 Eh
Thermal correction to Enthalpy 0.220633 Eh
Thermal correction to Gibbs Free Energy 0.170884 Eh
Sum of electronic and zero-point Energies -388.713206 Eh
Sum of electronic and thermal Energies -388.702474 Eh
Sum of electronic and thermal Enthalpies -388.701530 Eh
Sum of electronic and thermal Free Energies -388.751279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1530 -0.3983 -0.0321 0.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8735 -57.0423 -64.9755 1.1059 1.4060 -0.8542

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