GENERAL INFO

Title: 000299552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20
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: -544.728938595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3913 -0.0968 0.0230 0.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2227 -88.1563 -81.9271 -3.1816 1.1285 1.8614

JOB |

Energies

Energy Value Units
SCF Done: -544.728902730 Eh
Zero-point correction 0.301820 Eh
Thermal correction to Energy 0.315186 Eh
Thermal correction to Enthalpy 0.316130 Eh
Thermal correction to Gibbs Free Energy 0.260977 Eh
Sum of electronic and zero-point Energies -544.427083 Eh
Sum of electronic and thermal Energies -544.413717 Eh
Sum of electronic and thermal Enthalpies -544.412772 Eh
Sum of electronic and thermal Free Energies -544.467926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3916 0.0980 -0.0148 0.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3302 -88.6866 -81.4056 3.3273 -0.2539 0.2084

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