GENERAL INFO

Title: 000142991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75952
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: -388.874338720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9394 -0.1299 0.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4833 -59.0445 -62.6618 -0.0001 0.0001 -1.9960

JOB |

Energies

Energy Value Units
SCF Done: -388.874339662 Eh
Zero-point correction 0.211240 Eh
Thermal correction to Energy 0.219970 Eh
Thermal correction to Enthalpy 0.220915 Eh
Thermal correction to Gibbs Free Energy 0.178100 Eh
Sum of electronic and zero-point Energies -388.663100 Eh
Sum of electronic and thermal Energies -388.654369 Eh
Sum of electronic and thermal Enthalpies -388.653425 Eh
Sum of electronic and thermal Free Energies -388.696240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9403 -0.1236 0.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4833 -59.1138 -62.6362 0.0000 0.0000 2.0280

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