GENERAL INFO

Title: 000264903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O2
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: -847.215460516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1863 -0.5141 -1.2566 1.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8102 -103.8964 -124.0732 -17.0590 5.7668 2.8050

JOB |

Energies

Energy Value Units
SCF Done: -847.215445660 Eh
Zero-point correction 0.331683 Eh
Thermal correction to Energy 0.349423 Eh
Thermal correction to Enthalpy 0.350367 Eh
Thermal correction to Gibbs Free Energy 0.287269 Eh
Sum of electronic and zero-point Energies -846.883763 Eh
Sum of electronic and thermal Energies -846.866023 Eh
Sum of electronic and thermal Enthalpies -846.865078 Eh
Sum of electronic and thermal Free Energies -846.928176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2002 -0.5127 1.2552 1.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0307 -104.6745 -124.0833 17.2856 5.6843 -2.8336

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