GENERAL INFO

Title: 000139697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -618.412535691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2484 -0.1033 0.2036 0.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6374 -85.4049 -100.3928 0.1973 3.7635 -1.2673

JOB |

Energies

Energy Value Units
SCF Done: -618.412541514 Eh
Zero-point correction 0.266715 Eh
Thermal correction to Energy 0.280603 Eh
Thermal correction to Enthalpy 0.281548 Eh
Thermal correction to Gibbs Free Energy 0.224643 Eh
Sum of electronic and zero-point Energies -618.145827 Eh
Sum of electronic and thermal Energies -618.131938 Eh
Sum of electronic and thermal Enthalpies -618.130994 Eh
Sum of electronic and thermal Free Energies -618.187898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2512 -0.1198 0.1905 0.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6879 -85.3028 -100.4544 -0.1525 3.8555 0.2008

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