GENERAL INFO

Title: 000266716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165701
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: -921.205073512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3315 -0.8109 0.8685 2.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5003 -113.9460 -127.7740 -15.1589 -10.8049 7.9139

JOB |

Energies

Energy Value Units
SCF Done: -921.205056782 Eh
Zero-point correction 0.314209 Eh
Thermal correction to Energy 0.332067 Eh
Thermal correction to Enthalpy 0.333011 Eh
Thermal correction to Gibbs Free Energy 0.269631 Eh
Sum of electronic and zero-point Energies -920.890847 Eh
Sum of electronic and thermal Energies -920.872990 Eh
Sum of electronic and thermal Enthalpies -920.872046 Eh
Sum of electronic and thermal Free Energies -920.935425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3154 -0.8226 0.8998 2.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3129 -113.2895 -128.2555 -15.1081 -10.3158 7.7129

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