GENERAL INFO

Title: 000023769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18
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: -695.771888549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.2691 -0.0001 1.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0776 -95.8127 -111.6671 -0.0002 0.6695 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -695.771878958 Eh
Zero-point correction 0.300389 Eh
Thermal correction to Energy 0.316154 Eh
Thermal correction to Enthalpy 0.317099 Eh
Thermal correction to Gibbs Free Energy 0.259144 Eh
Sum of electronic and zero-point Energies -695.471490 Eh
Sum of electronic and thermal Energies -695.455725 Eh
Sum of electronic and thermal Enthalpies -695.454780 Eh
Sum of electronic and thermal Free Energies -695.512735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.2692 -0.0001 1.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0531 -96.2306 -111.6910 -0.0002 -0.2187 -0.0003

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