GENERAL INFO

Title: 000246876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O3
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: -922.376421897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8677 2.4404 1.2287 5.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8410 -117.8406 -122.0144 9.3797 -2.8697 1.1214

JOB |

Energies

Energy Value Units
SCF Done: -922.376424827 Eh
Zero-point correction 0.337218 Eh
Thermal correction to Energy 0.355448 Eh
Thermal correction to Enthalpy 0.356392 Eh
Thermal correction to Gibbs Free Energy 0.291774 Eh
Sum of electronic and zero-point Energies -922.039207 Eh
Sum of electronic and thermal Energies -922.020977 Eh
Sum of electronic and thermal Enthalpies -922.020032 Eh
Sum of electronic and thermal Free Energies -922.084651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8815 2.4258 1.2028 5.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4654 -117.9400 -122.1057 9.7095 -3.1369 1.0435

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