GENERAL INFO

Title: 000221757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130525
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: -922.383448524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9171 -0.0016 -0.7242 2.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0966 -129.7396 -122.6375 -1.0857 7.4075 0.2282

JOB |

Energies

Energy Value Units
SCF Done: -922.383464192 Eh
Zero-point correction 0.332977 Eh
Thermal correction to Energy 0.353531 Eh
Thermal correction to Enthalpy 0.354476 Eh
Thermal correction to Gibbs Free Energy 0.282095 Eh
Sum of electronic and zero-point Energies -922.050488 Eh
Sum of electronic and thermal Energies -922.029933 Eh
Sum of electronic and thermal Enthalpies -922.028989 Eh
Sum of electronic and thermal Free Energies -922.101369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9297 -0.6895 -0.0383 2.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1165 -122.3159 -129.7598 8.0989 0.0210 -0.2419

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