GENERAL INFO

Title: 000039541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26203
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: -388.876303047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9835 -0.1302 -0.1891 1.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4934 -59.0579 -63.2207 0.3890 -1.0036 0.1670

JOB |

Energies

Energy Value Units
SCF Done: -388.876307071 Eh
Zero-point correction 0.211322 Eh
Thermal correction to Energy 0.220036 Eh
Thermal correction to Enthalpy 0.220980 Eh
Thermal correction to Gibbs Free Energy 0.178179 Eh
Sum of electronic and zero-point Energies -388.664986 Eh
Sum of electronic and thermal Energies -388.656271 Eh
Sum of electronic and thermal Enthalpies -388.655327 Eh
Sum of electronic and thermal Free Energies -388.698128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9873 0.1135 -0.1800 1.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5609 -59.0542 -63.2321 0.3914 0.9758 -0.2214

Report data Creative Commons License
This HTML file Creative Commons License