GENERAL INFO

Title: 000284111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O
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: -770.890937430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5699 3.2845 -0.3681 4.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1211 -108.5008 -119.5390 -9.7875 1.2744 -1.4836

JOB |

Energies

Energy Value Units
SCF Done: -770.890939154 Eh
Zero-point correction 0.303330 Eh
Thermal correction to Energy 0.320259 Eh
Thermal correction to Enthalpy 0.321203 Eh
Thermal correction to Gibbs Free Energy 0.256795 Eh
Sum of electronic and zero-point Energies -770.587610 Eh
Sum of electronic and thermal Energies -770.570680 Eh
Sum of electronic and thermal Enthalpies -770.569736 Eh
Sum of electronic and thermal Free Energies -770.634144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6152 -3.2699 -0.0151 4.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1673 -108.3787 -119.7367 10.7784 0.1302 -0.3262

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