GENERAL INFO

Title: 000139871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74124
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: -388.855227153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1405 -0.0108 -0.4426 0.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9838 -58.4214 -62.6897 0.0284 1.0285 -0.1084

JOB |

Energies

Energy Value Units
SCF Done: -388.855240728 Eh
Zero-point correction 0.208938 Eh
Thermal correction to Energy 0.218657 Eh
Thermal correction to Enthalpy 0.219602 Eh
Thermal correction to Gibbs Free Energy 0.174620 Eh
Sum of electronic and zero-point Energies -388.646303 Eh
Sum of electronic and thermal Energies -388.636583 Eh
Sum of electronic and thermal Enthalpies -388.635639 Eh
Sum of electronic and thermal Free Energies -388.680620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1250 0.0005 0.4475 0.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0764 -58.4185 -62.6539 -0.0023 1.1194 0.0000

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