GENERAL INFO

Title: 000186550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 1
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: -770.923898999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2534 0.8508 -0.8625 2.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9153 -100.5454 -116.1518 -4.7302 -2.4237 2.2738

JOB |

Energies

Energy Value Units
SCF Done: -770.923866451 Eh
Zero-point correction 0.308689 Eh
Thermal correction to Energy 0.323918 Eh
Thermal correction to Enthalpy 0.324862 Eh
Thermal correction to Gibbs Free Energy 0.266817 Eh
Sum of electronic and zero-point Energies -770.615177 Eh
Sum of electronic and thermal Energies -770.599948 Eh
Sum of electronic and thermal Enthalpies -770.599004 Eh
Sum of electronic and thermal Free Energies -770.657050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2441 -0.8878 0.8497 2.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2386 -100.6757 -116.2368 4.6816 2.1075 2.0888

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