GENERAL INFO

Title: 000272643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O2
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: -846.035402484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5463 -1.1178 -0.6799 2.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9038 -114.5012 -108.1133 2.5285 3.4890 -4.1160

JOB |

Energies

Energy Value Units
SCF Done: -846.035399579 Eh
Zero-point correction 0.306373 Eh
Thermal correction to Energy 0.324768 Eh
Thermal correction to Enthalpy 0.325712 Eh
Thermal correction to Gibbs Free Energy 0.256157 Eh
Sum of electronic and zero-point Energies -845.729026 Eh
Sum of electronic and thermal Energies -845.710632 Eh
Sum of electronic and thermal Enthalpies -845.709688 Eh
Sum of electronic and thermal Free Energies -845.779243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5760 -1.1376 -0.5706 2.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1328 -114.7212 -107.5349 2.7674 3.2990 -3.7302

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