GENERAL INFO

Title: 000073908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43029
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: -695.771804403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2702 -0.5149 0.0681 0.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7405 -96.2650 -113.2019 0.3805 -2.4478 4.7230

JOB |

Energies

Energy Value Units
SCF Done: -695.771767376 Eh
Zero-point correction 0.302557 Eh
Thermal correction to Energy 0.318016 Eh
Thermal correction to Enthalpy 0.318960 Eh
Thermal correction to Gibbs Free Energy 0.258644 Eh
Sum of electronic and zero-point Energies -695.469210 Eh
Sum of electronic and thermal Energies -695.453751 Eh
Sum of electronic and thermal Enthalpies -695.452807 Eh
Sum of electronic and thermal Free Energies -695.513123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5811 -0.0308 0.0671 0.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6914 -95.5413 -113.1771 0.0544 -5.3720 0.2923

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