GENERAL INFO

Title: 000287171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16
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: -618.405603286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6321 -81.8532 -100.0531 -0.0006 0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -618.405603296 Eh
Zero-point correction 0.263005 Eh
Thermal correction to Energy 0.277226 Eh
Thermal correction to Enthalpy 0.278170 Eh
Thermal correction to Gibbs Free Energy 0.222038 Eh
Sum of electronic and zero-point Energies -618.142598 Eh
Sum of electronic and thermal Energies -618.128377 Eh
Sum of electronic and thermal Enthalpies -618.127433 Eh
Sum of electronic and thermal Free Energies -618.183565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6321 -81.8532 -100.0531 0.0000 -0.0005 0.0004

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