GENERAL INFO

Title: 000018696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13352
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: -618.462692366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0497 0.6829 0.0576 0.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6594 -85.7445 -99.7242 0.2645 -0.7390 4.3593

JOB |

Energies

Energy Value Units
SCF Done: -618.462718681 Eh
Zero-point correction 0.267958 Eh
Thermal correction to Energy 0.281413 Eh
Thermal correction to Enthalpy 0.282357 Eh
Thermal correction to Gibbs Free Energy 0.228279 Eh
Sum of electronic and zero-point Energies -618.194761 Eh
Sum of electronic and thermal Energies -618.181306 Eh
Sum of electronic and thermal Enthalpies -618.180362 Eh
Sum of electronic and thermal Free Energies -618.234439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0712 0.6806 -0.0634 0.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6849 -85.9193 -99.6429 -0.2887 -0.8971 -4.4679

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