GENERAL INFO

Title: 000141899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73010
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: -580.395168333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3282 0.3377 0.0438 0.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5701 -79.5407 -96.1100 -1.7911 3.3516 0.7143

JOB |

Energies

Energy Value Units
SCF Done: -580.395182793 Eh
Zero-point correction 0.261208 Eh
Thermal correction to Energy 0.275010 Eh
Thermal correction to Enthalpy 0.275954 Eh
Thermal correction to Gibbs Free Energy 0.217409 Eh
Sum of electronic and zero-point Energies -580.133974 Eh
Sum of electronic and thermal Energies -580.120173 Eh
Sum of electronic and thermal Enthalpies -580.119229 Eh
Sum of electronic and thermal Free Energies -580.177774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3356 0.3307 0.0413 0.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4718 -79.6214 -96.1747 -1.7594 3.2603 0.5644

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