GENERAL INFO

Title: 000010870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6322
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: -388.916341085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4955 0.0083 -0.0579 0.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2795 -57.6080 -64.4999 0.0222 -3.2417 0.0246

JOB |

Energies

Energy Value Units
SCF Done: -388.916334977 Eh
Zero-point correction 0.209755 Eh
Thermal correction to Energy 0.219763 Eh
Thermal correction to Enthalpy 0.220707 Eh
Thermal correction to Gibbs Free Energy 0.174382 Eh
Sum of electronic and zero-point Energies -388.706580 Eh
Sum of electronic and thermal Energies -388.696572 Eh
Sum of electronic and thermal Enthalpies -388.695628 Eh
Sum of electronic and thermal Free Energies -388.741953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4951 0.0002 0.0621 0.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4643 -57.6080 -64.4418 0.0003 -3.3010 0.0017

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