GENERAL INFO

Title: 000019876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16
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: -580.401647822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0690 -0.0005 0.0626 0.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8082 -87.7847 -87.1830 -0.0021 0.2537 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -580.401647827 Eh
Zero-point correction 0.258950 Eh
Thermal correction to Energy 0.273705 Eh
Thermal correction to Enthalpy 0.274649 Eh
Thermal correction to Gibbs Free Energy 0.215505 Eh
Sum of electronic and zero-point Energies -580.142698 Eh
Sum of electronic and thermal Energies -580.127943 Eh
Sum of electronic and thermal Enthalpies -580.126999 Eh
Sum of electronic and thermal Free Energies -580.186143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0690 -0.0005 0.0625 0.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8008 -87.7847 -87.1825 -0.0018 0.2554 -0.0039

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