GENERAL INFO

Title: 000074210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42528
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: -618.403380527 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
-84.4913 -108.1832 -84.7477 -0.0013 0.0000 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -618.403380526 Eh
Zero-point correction 0.268694 Eh
Thermal correction to Energy 0.281124 Eh
Thermal correction to Enthalpy 0.282068 Eh
Thermal correction to Gibbs Free Energy 0.230892 Eh
Sum of electronic and zero-point Energies -618.134686 Eh
Sum of electronic and thermal Energies -618.122257 Eh
Sum of electronic and thermal Enthalpies -618.121313 Eh
Sum of electronic and thermal Free Energies -618.172489 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
-84.4913 -108.1833 -84.7477 0.0005 0.0000 0.0046

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