GENERAL INFO

Title: 000111142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -466.203423438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7480 0.3573 -0.0935 0.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7935 -67.7832 -76.9377 0.4305 -2.4936 1.9080

JOB |

Energies

Energy Value Units
SCF Done: -466.203425030 Eh
Zero-point correction 0.241404 Eh
Thermal correction to Energy 0.254296 Eh
Thermal correction to Enthalpy 0.255241 Eh
Thermal correction to Gibbs Free Energy 0.201003 Eh
Sum of electronic and zero-point Energies -465.962021 Eh
Sum of electronic and thermal Energies -465.949129 Eh
Sum of electronic and thermal Enthalpies -465.948185 Eh
Sum of electronic and thermal Free Energies -466.002422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7489 0.3550 0.0947 0.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9821 -67.7408 -77.0402 -0.2955 -2.4242 -1.7490

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