GENERAL INFO

Title: 000246706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4
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: -996.355500457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1372 0.9155 -0.3082 0.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4341 -113.0375 -115.3494 0.9157 1.3699 -1.3339

JOB |

Energies

Energy Value Units
SCF Done: -996.355575286 Eh
Zero-point correction 0.313114 Eh
Thermal correction to Energy 0.335865 Eh
Thermal correction to Enthalpy 0.336810 Eh
Thermal correction to Gibbs Free Energy 0.257620 Eh
Sum of electronic and zero-point Energies -996.042462 Eh
Sum of electronic and thermal Energies -996.019710 Eh
Sum of electronic and thermal Enthalpies -996.018766 Eh
Sum of electronic and thermal Free Energies -996.097955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 -0.9754 0.0140 0.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6590 -112.1194 -116.7568 -0.0173 -1.2630 0.0156

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