GENERAL INFO

Title: 000273141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170764
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: -921.145139044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7144 1.9499 -2.6259 3.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4089 -122.4825 -128.5385 -4.2538 3.6307 2.5439

JOB |

Energies

Energy Value Units
SCF Done: -921.145076773 Eh
Zero-point correction 0.309245 Eh
Thermal correction to Energy 0.329720 Eh
Thermal correction to Enthalpy 0.330664 Eh
Thermal correction to Gibbs Free Energy 0.254823 Eh
Sum of electronic and zero-point Energies -920.835832 Eh
Sum of electronic and thermal Energies -920.815357 Eh
Sum of electronic and thermal Enthalpies -920.814413 Eh
Sum of electronic and thermal Free Energies -920.890254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7724 3.2114 0.5447 3.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8628 -128.5739 -123.1907 5.5076 0.7542 -3.3964

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