GENERAL INFO

Title: 000243013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O4
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: -958.261816662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2078 -0.4663 1.0357 1.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8794 -114.5817 -123.3997 -4.8574 -2.6526 0.4316

JOB |

Energies

Energy Value Units
SCF Done: -958.261775912 Eh
Zero-point correction 0.310247 Eh
Thermal correction to Energy 0.330349 Eh
Thermal correction to Enthalpy 0.331293 Eh
Thermal correction to Gibbs Free Energy 0.256221 Eh
Sum of electronic and zero-point Energies -957.951529 Eh
Sum of electronic and thermal Energies -957.931427 Eh
Sum of electronic and thermal Enthalpies -957.930483 Eh
Sum of electronic and thermal Free Energies -958.005555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8853 -1.2571 0.6199 1.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7643 -121.6024 -121.3238 2.3076 3.1234 3.1025

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