GENERAL INFO

Title: 000299160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188307
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: -921.224663311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4848 -0.2872 -1.4747 2.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6518 -122.8154 -126.1803 -1.9179 1.5003 0.1990

JOB |

Energies

Energy Value Units
SCF Done: -921.224655927 Eh
Zero-point correction 0.316057 Eh
Thermal correction to Energy 0.333909 Eh
Thermal correction to Enthalpy 0.334853 Eh
Thermal correction to Gibbs Free Energy 0.268531 Eh
Sum of electronic and zero-point Energies -920.908598 Eh
Sum of electronic and thermal Energies -920.890747 Eh
Sum of electronic and thermal Enthalpies -920.889802 Eh
Sum of electronic and thermal Free Energies -920.956125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5388 0.8859 1.1449 2.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6725 -123.1826 -125.8382 0.2010 -0.7188 -0.8690

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