GENERAL INFO

Title: 000263596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O3
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: -921.204727304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4696 -1.3612 3.6316 4.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6332 -110.6593 -124.5678 7.2868 -2.7768 -3.6982

JOB |

Energies

Energy Value Units
SCF Done: -921.204715909 Eh
Zero-point correction 0.310471 Eh
Thermal correction to Energy 0.330464 Eh
Thermal correction to Enthalpy 0.331408 Eh
Thermal correction to Gibbs Free Energy 0.260454 Eh
Sum of electronic and zero-point Energies -920.894245 Eh
Sum of electronic and thermal Energies -920.874252 Eh
Sum of electronic and thermal Enthalpies -920.873308 Eh
Sum of electronic and thermal Free Energies -920.944262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5690 0.2436 -2.8877 4.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2096 -103.7687 -125.8177 -1.1039 1.7734 -3.0648

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