GENERAL INFO

Title: 000136694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -619.644956703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4473 0.0403 0.0260 0.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7056 -92.9847 -93.3579 1.9326 4.0094 0.3500

JOB |

Energies

Energy Value Units
SCF Done: -619.644929869 Eh
Zero-point correction 0.288978 Eh
Thermal correction to Energy 0.303966 Eh
Thermal correction to Enthalpy 0.304910 Eh
Thermal correction to Gibbs Free Energy 0.244575 Eh
Sum of electronic and zero-point Energies -619.355952 Eh
Sum of electronic and thermal Energies -619.340964 Eh
Sum of electronic and thermal Enthalpies -619.340020 Eh
Sum of electronic and thermal Free Energies -619.400354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4481 -0.0310 -0.0052 0.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1544 -93.3095 -93.7114 -0.1749 -4.1417 0.4124

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