GENERAL INFO

Title: 000146457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 2
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: -846.044840652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0323 -2.6095 -0.9184 2.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0516 -100.2193 -120.3333 1.8915 5.8956 7.3080

JOB |

Energies

Energy Value Units
SCF Done: -846.044842945 Eh
Zero-point correction 0.307770 Eh
Thermal correction to Energy 0.326130 Eh
Thermal correction to Enthalpy 0.327074 Eh
Thermal correction to Gibbs Free Energy 0.261980 Eh
Sum of electronic and zero-point Energies -845.737073 Eh
Sum of electronic and thermal Energies -845.718713 Eh
Sum of electronic and thermal Enthalpies -845.717769 Eh
Sum of electronic and thermal Free Energies -845.782862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0809 -2.7273 -0.3329 2.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9639 -98.0382 -122.5138 3.4856 5.3866 2.3321

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