GENERAL INFO

Title: 000140942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73743
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: -770.887663808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4532 0.2989 2.2096 3.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2999 -108.2057 -108.4077 2.6510 5.1194 -7.2908

JOB |

Energies

Energy Value Units
SCF Done: -770.887740270 Eh
Zero-point correction 0.306980 Eh
Thermal correction to Energy 0.322816 Eh
Thermal correction to Enthalpy 0.323760 Eh
Thermal correction to Gibbs Free Energy 0.263466 Eh
Sum of electronic and zero-point Energies -770.580760 Eh
Sum of electronic and thermal Energies -770.564924 Eh
Sum of electronic and thermal Enthalpies -770.563980 Eh
Sum of electronic and thermal Free Energies -770.624275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3462 0.5049 -2.2864 3.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7411 -108.3281 -109.0521 -2.0487 4.4579 7.7007

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