GENERAL INFO

Title: 000020537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14791
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: -695.775603671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3278 -0.3654 0.0195 1.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7097 -94.9881 -112.4225 -0.6366 -0.1410 -1.9404

JOB |

Energies

Energy Value Units
SCF Done: -695.775602293 Eh
Zero-point correction 0.301114 Eh
Thermal correction to Energy 0.317116 Eh
Thermal correction to Enthalpy 0.318060 Eh
Thermal correction to Gibbs Free Energy 0.258617 Eh
Sum of electronic and zero-point Energies -695.474488 Eh
Sum of electronic and thermal Energies -695.458487 Eh
Sum of electronic and thermal Enthalpies -695.457542 Eh
Sum of electronic and thermal Free Energies -695.516986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3297 -0.3591 -0.0091 1.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0542 -94.9221 -112.5280 0.5164 -0.1363 1.3852

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